============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 14 0.900 38.144 3.234 29.869 -99.200 -91.000 HIS 35 0.900 22.594 14.194 30.196 -99.200 -91.000 PHE 56 1.000 18.720 -3.693 27.921 -99.200 -91.000 PHE 65 1.000 7.979 -3.872 31.617 -99.200 -91.000 TYR 88 0.840 -7.488 -14.180 44.219 -99.200 -91.000 HIS 106 0.900 10.781 -11.193 45.740 -99.200 -91.000 TYR 111 0.840 15.160 -23.580 47.770 -99.200 -91.000 TYR 113 0.840 12.183 -21.514 40.139 -99.200 -91.000 PHE 118 1.000 20.020 -20.633 36.665 -99.200 -91.000 PHE 125 1.000 23.044 -19.986 29.065 -99.200 -91.000 PHE 133 1.000 12.190 -25.569 33.455 -99.200 -91.000 TYR 135 0.840 3.815 -18.843 34.263 -99.200 -91.000 HIS 145 0.900 14.950 -27.011 48.140 -99.200 -91.000 TYR 155 0.840 14.027 -8.682 49.753 -99.200 -91.000 TYR 157 0.840 14.681 -12.435 43.713 -99.200 -91.000 PHE 162 1.000 6.843 -10.330 41.405 -99.200 -91.000 HIS 175 0.900 -7.177 -12.050 27.734 -99.200 -91.000 TYR 181 0.840 4.255 -9.186 30.957 -99.200 -91.000 PHE 186 1.000 5.462 -5.374 26.550 -99.200 -91.000 PHE 195 1.000 10.008 -6.672 20.245 -99.200 -91.000 TYR 196 0.840 6.858 -13.057 28.589 -99.200 -91.000 HIS 198 0.900 8.155 -19.019 27.996 -99.200 -91.000 HIS 207 0.900 20.224 -9.720 19.082 -99.200 -91.000 TYR 211 0.840 29.414 -11.913 24.329 -99.200 -91.000 TRP 231 1.040 16.102 -19.387 33.472 -99.200 -91.000 TRP6 231 1.020 16.397 -17.575 34.983 -99.200 -91.000 PHE 248 1.000 7.197 -0.418 33.340 -99.200 -91.000 PHE 249 1.000 11.114 0.622 35.992 -99.200 -91.000 TRP 269 1.040 9.459 2.332 49.967 -99.200 -91.000 TRP6 269 1.020 9.619 1.493 47.754 -99.200 -91.000 TYR 278 0.840 10.936 -6.076 45.643 -99.200 -91.000 TYR 294 0.840 11.318 6.082 44.861 -99.200 -91.000 HIS 296 0.900 13.072 -5.452 40.261 -99.200 -91.000 TYR 303 0.840 21.711 -9.904 27.480 -99.200 -91.000 TYR 304 0.840 25.665 -8.493 36.454 -99.200 -91.000 TYR 306 0.840 22.503 -1.589 38.747 -99.200 -91.000 PHE 308 1.000 16.791 1.167 40.527 -99.200 -91.000 PHE 341 1.000 18.228 9.144 39.146 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pw1A1 LEU 3 HA 0.04 -0.06 0.20 -0.75 4.35 3.77 1pw1A1 LEU 3 HB2 0.05 -0.07 -0.02 -0.04 1.64 1.56 1pw1A1 LEU 3 HB3 0.07 0.22 -0.00 -0.04 1.64 1.88 1pw1A1 LEU 3 HG 0.08 -0.07 0.04 -0.04 1.64 1.64 1pw1A1 LEU 3 HD13 0.18 -0.03 0.01 -0.04 0.93 1.05 1pw1A1 LEU 3 HD23 0.10 0.01 0.03 -0.04 0.89 0.99 1pw1A1 PRO 4 HA 0.01 -0.04 0.48 -0.51 4.44 4.38 1pw1A1 PRO 4 HB2 0.00 0.06 -0.44 -0.04 2.28 1.86 1pw1A1 PRO 4 HB3 0.00 -0.04 0.03 -0.04 2.02 1.97 1pw1A1 PRO 4 HG2 0.01 0.08 0.09 -0.04 2.03 2.16 1pw1A1 PRO 4 HG3 0.01 -0.05 0.06 -0.04 2.03 2.01 1pw1A1 PRO 4 HD2 0.04 0.30 0.17 -0.04 3.68 4.16 1pw1A1 PRO 4 HD3 0.03 0.02 0.13 -0.04 3.65 3.79 1pw1A1 ALA 5 H -0.00 -0.00 0.11 -0.55 8.40 7.96 1pw1A1 ALA 5 HA -0.01 0.14 0.51 -0.75 4.34 4.23 1pw1A1 ALA 5 HB3 0.01 -0.03 0.10 -0.04 1.41 1.45 1pw1A1 PRO 6 HA -0.15 0.22 0.52 -0.51 4.44 4.52 1pw1A1 PRO 6 HB2 -0.60 -0.14 -0.05 -0.04 2.28 1.44 1pw1A1 PRO 6 HB3 -0.40 -0.03 0.08 -0.04 2.02 1.63 1pw1A1 PRO 6 HG2 -0.63 -0.06 0.05 -0.04 2.03 1.35 1pw1A1 PRO 6 HG3 -0.31 0.25 0.11 -0.04 2.03 2.04 1pw1A1 PRO 6 HD2 -0.07 -0.02 0.20 -0.04 3.68 3.75 1pw1A1 PRO 6 HD3 -0.09 0.28 0.23 -0.04 3.65 4.02 1pw1A1 ASP 7 H -0.08 0.60 0.11 -0.55 8.40 8.48 1pw1A1 ASP 7 HA -0.01 0.15 0.79 -0.75 4.63 4.81 1pw1A1 ASP 7 HB2 -0.03 0.05 -0.03 -0.04 2.71 2.67 1pw1A1 ASP 7 HB3 -0.04 0.06 0.16 -0.04 2.70 2.84 1pw1A1 ASP 8 H 0.04 0.32 0.07 -0.55 8.40 8.29 1pw1A1 ASP 8 HA 0.03 0.08 0.28 -0.75 4.63 4.27 1pw1A1 ASP 8 HB2 0.05 0.03 0.09 -0.04 2.71 2.84 1pw1A1 ASP 8 HB3 0.04 0.02 -0.03 -0.04 2.70 2.69 1pw1A1 THR 9 H 0.00 0.13 -0.09 -0.55 8.28 7.78 1pw1A1 THR 9 HA -0.01 0.11 0.51 -0.75 4.39 4.24 1pw1A1 THR 9 HB -0.01 -0.02 0.05 -0.04 4.32 4.30 1pw1A1 THR 9 HG23 -0.02 0.02 -0.11 -0.04 1.22 1.08 1pw1A1 GLY 10 H -0.01 0.08 -0.32 -0.55 8.43 7.63 1pw1A1 GLY 10 HA2 -0.02 0.07 0.43 -0.51 4.01 3.99 1pw1A1 GLY 10 HA3 -0.02 0.10 0.22 -0.51 4.01 3.80 1pw1A1 LEU 11 H -0.02 0.53 -0.15 -0.55 8.37 8.19 1pw1A1 LEU 11 HA -0.02 0.01 0.32 -0.75 4.35 3.90 1pw1A1 LEU 11 HB2 0.00 0.07 0.07 -0.04 1.64 1.74 1pw1A1 LEU 11 HB3 -0.01 -0.04 -0.09 -0.04 1.64 1.47 1pw1A1 LEU 11 HG -0.04 0.12 -0.11 -0.04 1.64 1.56 1pw1A1 LEU 11 HD13 -0.04 -0.01 -0.22 -0.04 0.93 0.62 1pw1A1 LEU 11 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.74 1pw1A1 GLN 12 H -0.00 0.61 -0.21 -0.55 8.47 8.32 1pw1A1 GLN 12 HA 0.01 -0.02 0.32 -0.75 4.36 3.91 1pw1A1 GLN 12 HB2 -0.00 0.00 0.10 -0.04 2.15 2.21 1pw1A1 GLN 12 HB3 -0.01 0.12 0.18 -0.04 2.02 2.27 1pw1A1 GLN 12 HG2 -0.04 0.00 -0.22 -0.04 2.40 2.09 1pw1A1 GLN 12 HG3 -0.02 -0.04 0.01 -0.04 2.39 2.31 1pw1A1 GLN 12 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.90 1pw1A1 GLN 12 HE22 -0.01 0.01 0.00 -0.04 7.69 7.64 1pw1A1 ALA 13 H -0.00 0.48 -0.25 -0.55 8.40 8.09 1pw1A1 ALA 13 HA 0.04 0.00 0.39 -0.75 4.34 4.01 1pw1A1 ALA 13 HB3 -0.00 0.03 0.07 -0.04 1.41 1.46 1pw1A1 VAL 14 H -0.00 0.54 -0.19 -0.55 8.24 8.04 1pw1A1 VAL 14 HA -0.01 0.01 0.42 -0.75 4.13 3.80 1pw1A1 VAL 14 HB -0.02 0.11 0.05 -0.04 2.12 2.21 1pw1A1 VAL 14 HG13 -0.05 -0.02 -0.25 -0.04 0.97 0.61 1pw1A1 VAL 14 HG23 -0.04 0.07 -0.15 -0.04 0.95 0.78 1pw1A1 LEU 15 H 0.02 0.54 -0.17 -0.55 8.37 8.22 1pw1A1 LEU 15 HA 0.01 -0.02 0.32 -0.75 4.35 3.91 1pw1A1 LEU 15 HB2 0.04 0.10 -0.01 -0.04 1.64 1.74 1pw1A1 LEU 15 HB3 0.03 -0.02 -0.09 -0.04 1.64 1.52 1pw1A1 LEU 15 HG 0.01 0.26 -0.08 -0.04 1.64 1.80 1pw1A1 LEU 15 HD13 0.02 0.02 -0.28 -0.04 0.93 0.65 1pw1A1 LEU 15 HD23 0.01 -0.05 -0.29 -0.04 0.89 0.52 1pw1A1 HIS 16 H 0.12 0.60 -0.16 -0.55 8.41 8.43 1pw1A1 HIS 16 HA -0.01 -0.00 0.41 -0.75 4.63 4.27 1pw1A1 HIS 16 HB2 -0.01 0.09 0.10 -0.04 3.26 3.41 1pw1A1 HIS 16 HB3 -0.01 0.07 0.09 -0.04 3.20 3.31 1pw1A1 HIS 16 HD2 -0.01 0.01 -0.09 -0.04 6.97 6.83 1pw1A1 HIS 16 HE1 -0.01 -0.00 -0.00 -0.04 7.75 7.69 1pw1A1 THR 17 H 0.05 0.64 -0.21 -0.55 8.28 8.21 1pw1A1 THR 17 HA -0.04 0.01 0.40 -0.75 4.39 3.99 1pw1A1 THR 17 HB -0.01 0.11 0.13 -0.04 4.32 4.52 1pw1A1 THR 17 HG23 -0.02 -0.03 -0.11 -0.04 1.22 1.02 1pw1A1 ALA 18 H -0.01 0.59 -0.16 -0.55 8.40 8.27 1pw1A1 ALA 18 HA -0.01 -0.06 0.37 -0.75 4.34 3.89 1pw1A1 ALA 18 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 1pw1A1 LEU 19 H -0.05 0.56 -0.21 -0.55 8.37 8.13 1pw1A1 LEU 19 HA -0.05 0.24 0.47 -0.75 4.35 4.27 1pw1A1 LEU 19 HB2 -0.12 0.09 0.13 -0.04 1.64 1.70 1pw1A1 LEU 19 HB3 -0.11 -0.04 -0.06 -0.04 1.64 1.39 1pw1A1 LEU 19 HG -0.04 0.21 -0.09 -0.04 1.64 1.68 1pw1A1 LEU 19 HD13 -0.01 0.01 -0.21 -0.04 0.93 0.68 1pw1A1 LEU 19 HD23 -0.01 -0.05 -0.14 -0.04 0.89 0.65 1pw1A1 SER 20 H -0.15 0.49 -0.18 -0.55 8.46 8.08 1pw1A1 SER 20 HA -0.10 0.02 0.37 -0.75 4.49 4.02 1pw1A1 SER 20 HB2 -0.09 -0.08 0.10 -0.04 3.95 3.85 1pw1A1 SER 20 HB3 -0.19 0.04 0.12 -0.04 3.93 3.86 1pw1A1 GLN 21 H -0.05 0.32 -0.60 -0.55 8.47 7.60 1pw1A1 GLN 21 HA -0.02 0.11 0.64 -0.75 4.36 4.33 1pw1A1 GLN 21 HB2 -0.01 0.06 0.00 -0.04 2.15 2.16 1pw1A1 GLN 21 HB3 -0.00 -0.21 0.03 -0.04 2.02 1.80 1pw1A1 GLN 21 HG2 -0.02 -0.03 -0.08 -0.04 2.40 2.23 1pw1A1 GLN 21 HG3 -0.03 0.15 -0.14 -0.04 2.39 2.33 1pw1A1 GLN 21 HE21 -0.02 -0.01 -0.08 -0.04 6.97 6.82 1pw1A1 GLN 21 HE22 -0.02 0.01 -0.07 -0.04 7.69 7.57 1pw1A1 GLY 22 H -0.04 0.45 -0.15 -0.55 8.43 8.14 1pw1A1 GLY 22 HA2 -0.04 0.04 0.17 -0.51 4.01 3.67 1pw1A1 GLY 22 HA3 -0.02 0.09 0.80 -0.51 4.01 4.38 1pw1A1 ALA 23 H -0.01 0.45 0.08 -0.55 8.40 8.37 1pw1A1 ALA 23 HA -0.01 0.09 0.56 -0.75 4.34 4.23 1pw1A1 ALA 23 HB3 0.02 -0.01 -0.14 -0.04 1.41 1.24 1pw1A1 PRO 24 HA -0.08 0.09 0.58 -0.51 4.44 4.51 1pw1A1 PRO 24 HB2 -0.05 0.13 0.07 -0.04 2.28 2.39 1pw1A1 PRO 24 HB3 -0.23 -0.08 0.08 -0.04 2.02 1.74 1pw1A1 PRO 24 HG2 -0.24 0.02 0.10 -0.04 2.03 1.87 1pw1A1 PRO 24 HG3 -0.23 0.04 0.07 -0.04 2.03 1.86 1pw1A1 PRO 24 HD2 0.01 0.12 0.08 -0.04 3.68 3.85 1pw1A1 PRO 24 HD3 -0.04 0.31 0.30 -0.04 3.65 4.17 1pw1A1 GLY 25 H 0.01 0.15 -0.03 -0.55 8.43 8.01 1pw1A1 GLY 25 HA2 0.00 0.28 0.85 -0.51 4.01 4.63 1pw1A1 GLY 25 HA3 0.02 0.06 0.21 -0.51 4.01 3.79 1pw1A1 ALA 26 H 0.02 0.64 0.32 -0.55 8.40 8.83 1pw1A1 ALA 26 HA 0.01 0.26 0.93 -0.75 4.34 4.78 1pw1A1 ALA 26 HB3 0.02 -0.00 0.01 -0.04 1.41 1.39 1pw1A1 MET 27 H -0.00 0.65 0.43 -0.55 8.47 9.00 1pw1A1 MET 27 HA 0.02 0.17 0.83 -0.75 4.52 4.78 1pw1A1 MET 27 HB2 0.03 0.00 0.10 -0.04 2.15 2.24 1pw1A1 MET 27 HB3 0.02 0.00 -0.28 -0.04 2.03 1.73 1pw1A1 MET 27 HG2 -0.04 0.07 -0.03 -0.04 2.63 2.58 1pw1A1 MET 27 HG3 -0.01 0.00 -0.25 -0.04 2.56 2.26 1pw1A1 MET 27 HE3 0.02 0.05 -0.12 -0.04 2.10 2.01 1pw1A1 VAL 28 H 0.03 0.64 0.42 -0.55 8.24 8.78 1pw1A1 VAL 28 HA 0.05 0.30 1.03 -0.75 4.13 4.75 1pw1A1 VAL 28 HB 0.02 0.03 -0.22 -0.04 2.12 1.90 1pw1A1 VAL 28 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 1pw1A1 VAL 28 HG23 0.01 0.00 -0.20 -0.04 0.95 0.72 1pw1A1 ARG 29 H 0.07 0.67 0.41 -0.55 8.46 9.05 1pw1A1 ARG 29 HA 0.06 0.31 1.11 -0.75 4.34 5.07 1pw1A1 ARG 29 HB2 0.08 0.00 0.01 -0.04 1.90 1.95 1pw1A1 ARG 29 HB3 0.10 0.00 0.07 -0.04 1.80 1.93 1pw1A1 ARG 29 HG2 0.07 0.00 -0.29 -0.04 1.67 1.41 1pw1A1 ARG 29 HG3 0.07 0.08 0.04 -0.04 1.67 1.82 1pw1A1 ARG 29 HD2 0.08 0.00 -0.10 -0.04 3.22 3.16 1pw1A1 ARG 29 HD3 0.09 0.00 -0.32 -0.04 3.22 2.95 1pw1A1 VAL 30 H 0.07 0.68 0.38 -0.55 8.24 8.82 1pw1A1 VAL 30 HA -0.02 0.32 1.14 -0.75 4.13 4.81 1pw1A1 VAL 30 HB -0.09 -0.11 0.16 -0.04 2.12 2.04 1pw1A1 VAL 30 HG13 -0.24 0.03 -0.17 -0.04 0.97 0.54 1pw1A1 VAL 30 HG23 -0.15 -0.02 -0.13 -0.04 0.95 0.61 1pw1A1 ASP 31 H 0.03 0.62 0.28 -0.55 8.40 8.78 1pw1A1 ASP 31 HA 0.06 0.16 0.97 -0.75 4.63 5.08 1pw1A1 ASP 31 HB2 0.06 0.00 0.02 -0.04 2.71 2.75 1pw1A1 ASP 31 HB3 0.06 0.00 0.20 -0.04 2.70 2.93 1pw1A1 ASP 32 H 0.08 0.77 0.13 -0.55 8.40 8.84 1pw1A1 ASP 32 HA -0.01 0.13 0.88 -0.75 4.63 4.87 1pw1A1 ASP 32 HB2 -0.09 -0.05 0.05 -0.04 2.71 2.58 1pw1A1 ASP 32 HB3 0.10 0.05 0.24 -0.04 2.70 3.05 1pw1A1 ASN 33 H 0.04 0.66 0.22 -0.55 8.53 8.91 1pw1A1 ASN 33 HA 0.04 0.08 0.40 -0.75 4.76 4.52 1pw1A1 ASN 33 HB2 0.03 0.00 -0.06 -0.04 2.88 2.82 1pw1A1 ASN 33 HB3 0.03 0.08 -0.02 -0.04 2.79 2.84 1pw1A1 ASN 33 HD21 0.02 -0.03 0.04 -0.04 7.03 7.02 1pw1A1 ASN 33 HD22 0.03 0.01 0.04 -0.04 7.74 7.78 1pw1A1 GLY 34 H 0.04 0.03 -0.32 -0.55 8.43 7.64 1pw1A1 GLY 34 HA2 0.03 -0.04 0.24 -0.51 4.01 3.73 1pw1A1 GLY 34 HA3 0.03 0.18 0.62 -0.51 4.01 4.33 1pw1A1 THR 35 H 0.05 0.50 -0.31 -0.55 8.28 7.97 1pw1A1 THR 35 HA 0.02 0.12 0.91 -0.75 4.39 4.68 1pw1A1 THR 35 HB 0.09 0.08 0.15 -0.04 4.32 4.59 1pw1A1 THR 35 HG23 -0.03 -0.01 -0.07 -0.04 1.22 1.08 1pw1A1 ILE 36 H 0.00 0.16 0.14 -0.55 8.25 8.01 1pw1A1 ILE 36 HA 0.10 0.26 0.80 -0.75 4.18 4.59 1pw1A1 ILE 36 HB 0.01 0.00 0.09 -0.04 1.89 1.94 1pw1A1 ILE 36 HG12 0.03 0.00 -0.05 -0.04 1.49 1.43 1pw1A1 ILE 36 HG13 0.03 0.00 -0.04 -0.04 1.21 1.16 1pw1A1 ILE 36 HG23 0.05 0.00 -0.15 -0.04 0.93 0.78 1pw1A1 ILE 36 HD13 0.05 -0.01 -0.25 -0.04 0.88 0.63 1pw1A1 HIS 37 H 0.21 0.69 0.45 -0.55 8.41 9.21 1pw1A1 HIS 37 HA -0.00 0.20 0.90 -0.75 4.63 4.97 1pw1A1 HIS 37 HB2 -0.02 -0.08 0.13 -0.04 3.26 3.24 1pw1A1 HIS 37 HB3 -0.02 -0.04 0.01 -0.04 3.20 3.10 1pw1A1 HIS 37 HD2 -0.02 0.07 -0.33 -0.04 6.97 6.65 1pw1A1 HIS 37 HE1 -0.02 0.04 -0.03 -0.04 7.75 7.70 1pw1A1 GLN 38 H 0.04 0.27 0.12 -0.55 8.47 8.36 1pw1A1 GLN 38 HA 0.06 0.30 1.06 -0.75 4.36 5.03 1pw1A1 GLN 38 HB2 0.04 -0.05 0.05 -0.04 2.15 2.15 1pw1A1 GLN 38 HB3 0.05 0.05 -0.14 -0.04 2.02 1.94 1pw1A1 GLN 38 HG2 0.01 -0.01 0.02 -0.04 2.40 2.38 1pw1A1 GLN 38 HG3 0.02 -0.00 0.00 -0.04 2.39 2.37 1pw1A1 GLN 38 HE21 0.03 0.01 -0.06 -0.04 6.97 6.91 1pw1A1 GLN 38 HE22 0.03 -0.05 -0.05 -0.04 7.69 7.57 1pw1A1 LEU 39 H 0.04 0.66 0.40 -0.55 8.37 8.92 1pw1A1 LEU 39 HA 0.02 0.18 0.93 -0.75 4.35 4.73 1pw1A1 LEU 39 HB2 0.02 -0.03 -0.02 -0.04 1.64 1.57 1pw1A1 LEU 39 HB3 0.02 0.04 -0.01 -0.04 1.64 1.65 1pw1A1 LEU 39 HG 0.02 0.14 -0.03 -0.04 1.64 1.73 1pw1A1 LEU 39 HD13 0.05 -0.06 -0.28 -0.04 0.93 0.59 1pw1A1 LEU 39 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1pw1A1 SER 40 H 0.02 0.32 0.24 -0.55 8.46 8.50 1pw1A1 SER 40 HA 0.02 0.22 0.83 -0.75 4.49 4.80 1pw1A1 SER 40 HB2 0.03 0.08 -0.18 -0.04 3.95 3.83 1pw1A1 SER 40 HB3 0.03 -0.11 -0.16 -0.04 3.93 3.65 1pw1A1 GLU 41 H 0.02 0.69 0.35 -0.55 8.60 9.13 1pw1A1 GLU 41 HA 0.03 0.16 0.82 -0.75 4.29 4.54 1pw1A1 GLU 41 HB2 0.05 -0.03 -0.15 -0.04 2.09 1.91 1pw1A1 GLU 41 HB3 0.04 0.01 -0.05 -0.04 1.99 1.95 1pw1A1 GLU 41 HG2 0.05 0.01 0.04 -0.04 2.34 2.40 1pw1A1 GLU 41 HG3 0.05 0.02 0.15 -0.04 2.34 2.53 1pw1A1 GLY 42 H 0.02 0.13 0.19 -0.55 8.43 8.23 1pw1A1 GLY 42 HA2 0.00 0.04 0.39 -0.51 4.01 3.93 1pw1A1 GLY 42 HA3 -0.00 0.31 0.83 -0.51 4.01 4.64 1pw1A1 VAL 43 H -0.01 0.68 0.12 -0.55 8.24 8.48 1pw1A1 VAL 43 HA 0.01 0.08 0.83 -0.75 4.13 4.30 1pw1A1 VAL 43 HB -0.00 0.02 -0.35 -0.04 2.12 1.75 1pw1A1 VAL 43 HG13 -0.02 0.03 -0.24 -0.04 0.97 0.70 1pw1A1 VAL 43 HG23 -0.07 0.03 -0.12 -0.04 0.95 0.75 1pw1A1 ALA 44 H 0.03 0.46 0.01 -0.55 8.40 8.36 1pw1A1 ALA 44 HA 0.09 0.10 0.72 -0.75 4.34 4.51 1pw1A1 ALA 44 HB3 0.04 0.01 -0.02 -0.04 1.41 1.40 1pw1A1 ASP 45 H 0.05 0.44 -0.02 -0.55 8.40 8.31 1pw1A1 ASP 45 HA 0.25 0.14 0.74 -0.75 4.63 5.01 1pw1A1 ASP 45 HB2 0.05 0.15 0.00 -0.04 2.71 2.87 1pw1A1 ASP 45 HB3 0.04 -0.07 0.18 -0.04 2.70 2.80 1pw1A1 ARG 46 H -0.03 0.25 0.01 -0.55 8.46 8.14 1pw1A1 ARG 46 HA -0.10 0.15 0.43 -0.75 4.34 4.07 1pw1A1 ARG 46 HB2 -0.25 0.08 0.07 -0.04 1.90 1.77 1pw1A1 ARG 46 HB3 -0.50 0.06 0.03 -0.04 1.80 1.34 1pw1A1 ARG 46 HG2 -0.52 -0.12 0.01 -0.04 1.67 1.01 1pw1A1 ARG 46 HG3 -0.23 0.04 -0.24 -0.04 1.67 1.21 1pw1A1 ARG 46 HD2 -1.34 0.04 -0.03 -0.04 3.22 1.86 1pw1A1 ARG 46 HD3 -0.50 -0.00 -0.06 -0.04 3.22 2.61 1pw1A1 ALA 47 H 0.03 -0.03 -0.17 -0.55 8.40 7.68 1pw1A1 ALA 47 HA -0.02 0.21 0.63 -0.75 4.34 4.41 1pw1A1 ALA 47 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 1pw1A1 THR 48 H 0.02 -0.05 -0.09 -0.55 8.28 7.61 1pw1A1 THR 48 HA 0.01 0.22 0.70 -0.75 4.39 4.55 1pw1A1 THR 48 HB 0.01 0.06 0.09 -0.04 4.32 4.43 1pw1A1 THR 48 HG23 0.02 -0.00 0.00 -0.04 1.22 1.20 1pw1A1 GLY 49 H -0.00 0.21 -0.26 -0.55 8.43 7.83 1pw1A1 GLY 49 HA2 -0.02 0.03 0.23 -0.51 4.01 3.75 1pw1A1 GLY 49 HA3 -0.01 0.12 0.51 -0.51 4.01 4.13 1pw1A1 ARG 50 H 0.01 -0.04 -0.19 -0.55 8.46 7.69 1pw1A1 ARG 50 HA 0.00 0.07 0.41 -0.75 4.34 4.06 1pw1A1 ARG 50 HB2 0.00 0.04 0.06 -0.04 1.90 1.96 1pw1A1 ARG 50 HB3 0.01 -0.14 0.13 -0.04 1.80 1.76 1pw1A1 ARG 50 HG2 0.00 0.10 -0.25 -0.04 1.67 1.48 1pw1A1 ARG 50 HG3 0.00 0.02 0.01 -0.04 1.67 1.65 1pw1A1 ARG 50 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.14 1pw1A1 ARG 50 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.16 1pw1A1 ALA 51 H 0.01 0.11 0.21 -0.55 8.40 8.17 1pw1A1 ALA 51 HA 0.01 0.15 0.55 -0.75 4.34 4.30 1pw1A1 ALA 51 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1pw1A1 ILE 52 H 0.02 0.57 0.19 -0.55 8.25 8.49 1pw1A1 ILE 52 HA 0.04 0.06 0.58 -0.75 4.18 4.11 1pw1A1 ILE 52 HB 0.04 -0.03 -0.54 -0.04 1.89 1.31 1pw1A1 ILE 52 HG12 0.05 0.02 -0.16 -0.04 1.49 1.36 1pw1A1 ILE 52 HG13 0.07 -0.01 -0.03 -0.04 1.21 1.19 1pw1A1 ILE 52 HG23 0.03 0.00 -0.42 -0.04 0.93 0.50 1pw1A1 ILE 52 HD13 0.04 0.02 -0.24 -0.04 0.88 0.67 1pw1A1 THR 53 H 0.06 0.25 0.13 -0.55 8.28 8.17 1pw1A1 THR 53 HA 0.04 0.24 0.70 -0.75 4.39 4.62 1pw1A1 THR 53 HB 0.04 0.00 0.04 -0.04 4.32 4.36 1pw1A1 THR 53 HG23 0.03 0.08 -0.29 -0.04 1.22 0.99 1pw1A1 THR 54 H 0.05 0.21 0.05 -0.55 8.28 8.04 1pw1A1 THR 54 HA 0.08 0.12 0.14 -0.75 4.39 3.97 1pw1A1 THR 54 HB 0.08 -0.02 0.06 -0.04 4.32 4.40 1pw1A1 THR 54 HG23 0.05 -0.00 -0.05 -0.04 1.22 1.18 1pw1A1 THR 55 H 0.07 0.02 -0.45 -0.55 8.28 7.37 1pw1A1 THR 55 HA 0.09 0.11 0.78 -0.75 4.39 4.62 1pw1A1 THR 55 HB 0.06 0.05 0.07 -0.04 4.32 4.45 1pw1A1 THR 55 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.14 1pw1A1 ASP 56 H 0.11 0.41 -0.19 -0.55 8.40 8.18 1pw1A1 ASP 56 HA 0.11 0.14 0.33 -0.75 4.63 4.45 1pw1A1 ASP 56 HB2 0.14 0.05 0.08 -0.04 2.71 2.95 1pw1A1 ASP 56 HB3 0.17 -0.04 -0.13 -0.04 2.70 2.66 1pw1A1 ARG 57 H 0.14 0.56 0.39 -0.55 8.46 8.99 1pw1A1 ARG 57 HA 0.04 0.18 0.70 -0.75 4.34 4.51 1pw1A1 ARG 57 HB2 0.09 0.08 -0.03 -0.04 1.90 2.00 1pw1A1 ARG 57 HB3 -0.02 -0.04 0.00 -0.04 1.80 1.70 1pw1A1 ARG 57 HG2 0.04 0.03 -0.05 -0.04 1.67 1.65 1pw1A1 ARG 57 HG3 0.08 -0.04 0.03 -0.04 1.67 1.70 1pw1A1 ARG 57 HD2 0.07 0.09 -0.04 -0.04 3.22 3.30 1pw1A1 ARG 57 HD3 0.10 0.03 -0.06 -0.04 3.22 3.25 1pw1A1 PHE 58 H -0.37 0.54 0.36 -0.55 8.34 8.32 1pw1A1 PHE 58 HA -0.21 0.16 0.63 -0.75 4.62 4.45 1pw1A1 PHE 58 HB2 -0.15 -0.01 -0.05 -0.04 3.15 2.89 1pw1A1 PHE 58 HB3 0.08 0.08 -0.35 -0.04 3.06 2.83 1pw1A1 PHE 58 HD2 -0.01 0.24 -0.40 -0.04 7.28 7.07 1pw1A1 PHE 58 HE2 0.07 -0.11 -0.26 -0.04 7.38 7.04 1pw1A1 PHE 58 HZ 0.09 -0.03 -0.36 -0.04 7.32 6.98 1pw1A1 ARG 59 H -1.10 0.20 0.06 -0.55 8.46 7.06 1pw1A1 ARG 59 HA -0.28 0.20 0.80 -0.75 4.34 4.31 1pw1A1 ARG 59 HB2 -0.58 -0.02 0.06 -0.04 1.90 1.31 1pw1A1 ARG 59 HB3 -0.17 -0.03 -0.01 -0.04 1.80 1.55 1pw1A1 ARG 59 HG2 -0.25 0.05 -0.08 -0.04 1.67 1.34 1pw1A1 ARG 59 HG3 -0.51 0.01 -0.01 -0.04 1.67 1.13 1pw1A1 ARG 59 HD2 0.08 -0.03 -0.04 -0.04 3.22 3.19 1pw1A1 ARG 59 HD3 -0.05 -0.07 -0.05 -0.04 3.22 3.02 1pw1A1 VAL 60 H -0.16 0.64 0.19 -0.55 8.24 8.37 1pw1A1 VAL 60 HA 0.22 0.13 0.23 -0.75 4.13 3.95 1pw1A1 VAL 60 HB 0.12 -0.06 -0.09 -0.04 2.12 2.05 1pw1A1 VAL 60 HG13 -0.31 0.03 -0.25 -0.04 0.97 0.40 1pw1A1 VAL 60 HG23 -0.07 0.06 -0.29 -0.04 0.95 0.60 1pw1A1 GLY 61 H -0.01 0.17 -0.28 -0.55 8.43 7.76 1pw1A1 GLY 61 HA2 0.03 0.22 0.30 -0.51 4.01 4.05 1pw1A1 GLY 61 HA3 0.10 -0.10 0.19 -0.51 4.01 3.70 1pw1A1 SER 62 H 0.11 -0.01 0.33 -0.55 8.46 8.35 1pw1A1 SER 62 HA 0.03 0.33 0.27 -0.75 4.49 4.38 1pw1A1 SER 62 HB2 0.17 0.00 0.26 -0.04 3.95 4.34 1pw1A1 SER 62 HB3 0.09 -0.02 0.23 -0.04 3.93 4.20 1pw1A1 VAL 63 H 0.08 0.35 -0.48 -0.55 8.24 7.64 1pw1A1 VAL 63 HA 0.03 0.05 0.39 -0.75 4.13 3.84 1pw1A1 VAL 63 HB 0.15 0.05 -0.17 -0.04 2.12 2.11 1pw1A1 VAL 63 HG13 0.43 -0.02 -0.15 -0.04 0.97 1.19 1pw1A1 VAL 63 HG23 0.20 0.00 -0.33 -0.04 0.95 0.77 1pw1A1 THR 64 H 0.01 0.65 -0.33 -0.55 8.28 8.06 1pw1A1 THR 64 HA 0.04 -0.02 0.28 -0.75 4.39 3.94 1pw1A1 THR 64 HB 0.01 0.13 -0.54 -0.04 4.32 3.87 1pw1A1 THR 64 HG23 0.04 0.02 -0.20 -0.04 1.22 1.05 1pw1A1 LYS 65 H -0.14 0.55 -0.44 -0.55 8.42 7.83 1pw1A1 LYS 65 HA -0.00 0.05 0.40 -0.75 4.32 4.01 1pw1A1 LYS 65 HB2 -0.51 0.18 0.14 -0.04 1.87 1.65 1pw1A1 LYS 65 HB3 -1.02 -0.06 0.11 -0.04 1.79 0.78 1pw1A1 LYS 65 HG2 -0.23 -0.04 0.17 -0.04 1.46 1.32 1pw1A1 LYS 65 HG3 -0.15 0.15 0.18 -0.04 1.46 1.60 1pw1A1 LYS 65 HD2 -0.99 -0.03 0.08 -0.04 1.69 0.70 1pw1A1 LYS 65 HD3 0.04 -0.10 0.12 -0.04 1.68 1.70 1pw1A1 LYS 65 HE2 0.26 -0.01 0.11 -0.04 2.99 3.31 1pw1A1 LYS 65 HE3 0.11 0.08 0.05 -0.04 2.99 3.19 1pw1A1 SER 66 H -0.00 0.39 -0.21 -0.55 8.46 8.09 1pw1A1 SER 66 HA 0.16 0.25 0.63 -0.75 4.49 4.78 1pw1A1 SER 66 HB2 0.18 0.02 0.09 -0.04 3.95 4.20 1pw1A1 SER 66 HB3 0.26 -0.04 0.05 -0.04 3.93 4.17 1pw1A1 PHE 67 H 0.17 0.25 -0.20 -0.55 8.34 8.01 1pw1A1 PHE 67 HA -0.02 0.07 0.48 -0.75 4.62 4.40 1pw1A1 PHE 67 HB2 -0.40 0.12 0.14 -0.04 3.15 2.97 1pw1A1 PHE 67 HB3 -0.50 -0.06 -0.01 -0.04 3.06 2.45 1pw1A1 PHE 67 HD2 -0.32 0.06 -0.05 -0.04 7.28 6.93 1pw1A1 PHE 67 HE2 -0.41 -0.00 -0.17 -0.04 7.38 6.76 1pw1A1 PHE 67 HZ -0.62 -0.03 -0.15 -0.04 7.32 6.48 1pw1A1 SER 68 H 0.26 0.54 -0.02 -0.55 8.46 8.69 1pw1A1 SER 68 HA 0.35 -0.04 0.43 -0.75 4.49 4.48 1pw1A1 SER 68 HB2 0.48 0.12 0.18 -0.04 3.95 4.69 1pw1A1 SER 68 HB3 0.29 -0.10 -0.00 -0.04 3.93 4.08 1pw1A1 ALA 69 H 0.29 0.70 -0.11 -0.55 8.40 8.73 1pw1A1 ALA 69 HA 0.18 -0.06 0.45 -0.75 4.34 4.15 1pw1A1 ALA 69 HB3 0.26 0.03 0.06 -0.04 1.41 1.71 1pw1A1 VAL 70 H 0.15 0.54 -0.19 -0.55 8.24 8.19 1pw1A1 VAL 70 HA 0.04 0.01 0.41 -0.75 4.13 3.83 1pw1A1 VAL 70 HB 0.15 0.07 0.16 -0.04 2.12 2.45 1pw1A1 VAL 70 HG13 0.06 0.01 -0.13 -0.04 0.97 0.86 1pw1A1 VAL 70 HG23 0.02 0.04 0.02 -0.04 0.95 0.99 1pw1A1 VAL 71 H 0.13 0.49 -0.16 -0.55 8.24 8.15 1pw1A1 VAL 71 HA 0.02 0.06 0.45 -0.75 4.13 3.91 1pw1A1 VAL 71 HB 0.04 0.11 0.14 -0.04 2.12 2.37 1pw1A1 VAL 71 HG13 -0.08 -0.03 -0.13 -0.04 0.97 0.69 1pw1A1 VAL 71 HG23 0.07 0.03 -0.07 -0.04 0.95 0.94 1pw1A1 LEU 72 H 0.03 0.57 -0.12 -0.55 8.37 8.30 1pw1A1 LEU 72 HA -0.07 -0.00 0.34 -0.75 4.35 3.86 1pw1A1 LEU 72 HB2 -0.00 0.13 0.14 -0.04 1.64 1.86 1pw1A1 LEU 72 HB3 -0.07 -0.08 -0.04 -0.04 1.64 1.41 1pw1A1 LEU 72 HG -0.04 0.09 0.05 -0.04 1.64 1.69 1pw1A1 LEU 72 HD13 -0.12 -0.03 -0.05 -0.04 0.93 0.69 1pw1A1 LEU 72 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.66 1pw1A1 LEU 73 H 0.01 0.69 -0.16 -0.55 8.37 8.37 1pw1A1 LEU 73 HA -0.03 -0.07 0.46 -0.75 4.35 3.96 1pw1A1 LEU 73 HB2 0.00 0.18 0.14 -0.04 1.64 1.91 1pw1A1 LEU 73 HB3 -0.02 -0.13 0.02 -0.04 1.64 1.47 1pw1A1 LEU 73 HG 0.01 0.03 0.01 -0.04 1.64 1.65 1pw1A1 LEU 73 HD13 0.00 0.01 -0.10 -0.04 0.93 0.81 1pw1A1 LEU 73 HD23 -0.02 -0.04 -0.02 -0.04 0.89 0.77 1pw1A1 GLN 74 H -0.01 0.65 -0.14 -0.55 8.47 8.42 1pw1A1 GLN 74 HA -0.02 -0.05 0.62 -0.75 4.36 4.16 1pw1A1 GLN 74 HB2 -0.02 0.14 0.19 -0.04 2.15 2.42 1pw1A1 GLN 74 HB3 -0.02 -0.07 0.06 -0.04 2.02 1.95 1pw1A1 GLN 74 HG2 -0.01 -0.07 0.14 -0.04 2.40 2.42 1pw1A1 GLN 74 HG3 0.00 0.21 0.15 -0.04 2.39 2.71 1pw1A1 GLN 74 HE21 0.01 0.08 0.08 -0.04 6.97 7.10 1pw1A1 GLN 74 HE22 0.00 0.53 0.17 -0.04 7.69 8.36 1pw1A1 LEU 75 H -0.05 0.51 -0.17 -0.55 8.37 8.12 1pw1A1 LEU 75 HA -0.05 0.04 0.44 -0.75 4.35 4.02 1pw1A1 LEU 75 HB2 -0.09 0.15 0.09 -0.04 1.64 1.75 1pw1A1 LEU 75 HB3 -0.11 -0.07 -0.08 -0.04 1.64 1.34 1pw1A1 LEU 75 HG -0.07 0.27 0.02 -0.04 1.64 1.82 1pw1A1 LEU 75 HD13 -0.12 -0.02 -0.10 -0.04 0.93 0.64 1pw1A1 LEU 75 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 1pw1A1 VAL 76 H -0.05 0.46 -0.17 -0.55 8.24 7.93 1pw1A1 VAL 76 HA -0.05 0.16 0.63 -0.75 4.13 4.11 1pw1A1 VAL 76 HB -0.03 0.16 0.20 -0.04 2.12 2.40 1pw1A1 VAL 76 HG13 -0.03 -0.01 -0.03 -0.04 0.97 0.87 1pw1A1 VAL 76 HG23 -0.05 0.05 -0.07 -0.04 0.95 0.83 1pw1A1 ASP 77 H -0.03 0.57 -0.01 -0.55 8.40 8.38 1pw1A1 ASP 77 HA -0.02 -0.05 0.53 -0.75 4.63 4.33 1pw1A1 ASP 77 HB2 -0.02 0.23 0.28 -0.04 2.71 3.15 1pw1A1 ASP 77 HB3 -0.02 -0.02 0.04 -0.04 2.70 2.66 1pw1A1 GLU 78 H -0.03 0.41 -0.30 -0.55 8.60 8.13 1pw1A1 GLU 78 HA -0.02 0.06 0.55 -0.75 4.29 4.13 1pw1A1 GLU 78 HB2 -0.04 0.02 0.13 -0.04 2.09 2.16 1pw1A1 GLU 78 HB3 -0.03 -0.04 0.13 -0.04 1.99 2.02 1pw1A1 GLU 78 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.25 1pw1A1 GLU 78 HG3 -0.02 0.06 0.01 -0.04 2.34 2.35 1pw1A1 GLY 79 H -0.03 0.46 -0.42 -0.55 8.43 7.89 1pw1A1 GLY 79 HA2 -0.01 0.00 0.32 -0.51 4.01 3.81 1pw1A1 GLY 79 HA3 -0.01 0.06 0.46 -0.51 4.01 4.01 1pw1A1 LYS 80 H -0.04 0.49 -0.07 -0.55 8.42 8.24 1pw1A1 LYS 80 HA -0.02 0.16 0.69 -0.75 4.32 4.40 1pw1A1 LYS 80 HB2 -0.08 -0.01 0.00 -0.04 1.87 1.74 1pw1A1 LYS 80 HB3 -0.08 -0.01 0.06 -0.04 1.79 1.72 1pw1A1 LYS 80 HG2 -0.04 0.01 -0.04 -0.04 1.46 1.35 1pw1A1 LYS 80 HG3 -0.04 0.08 -0.23 -0.04 1.46 1.24 1pw1A1 LYS 80 HD2 -0.05 -0.06 -0.01 -0.04 1.69 1.52 1pw1A1 LYS 80 HD3 -0.07 0.05 -0.02 -0.04 1.68 1.60 1pw1A1 LYS 80 HE2 -0.04 0.00 0.00 -0.04 2.99 2.91 1pw1A1 LYS 80 HE3 -0.03 0.06 -0.00 -0.04 2.99 2.98 1pw1A1 LEU 81 H -0.05 0.27 -0.16 -0.55 8.37 7.88 1pw1A1 LEU 81 HA -0.28 0.11 0.63 -0.75 4.35 4.06 1pw1A1 LEU 81 HB2 -0.25 0.09 -0.35 -0.04 1.64 1.09 1pw1A1 LEU 81 HB3 -0.13 -0.03 -0.27 -0.04 1.64 1.17 1pw1A1 LEU 81 HG -0.14 -0.09 -0.45 -0.04 1.64 0.91 1pw1A1 LEU 81 HD13 -0.57 -0.01 -0.05 -0.04 0.93 0.26 1pw1A1 LEU 81 HD23 -0.16 0.03 -0.13 -0.04 0.89 0.59 1pw1A1 ASP 82 H 0.13 0.24 0.06 -0.55 8.40 8.29 1pw1A1 ASP 82 HA 0.02 0.19 0.84 -0.75 4.63 4.92 1pw1A1 ASP 82 HB2 0.08 0.14 -0.03 -0.04 2.71 2.85 1pw1A1 ASP 82 HB3 0.12 -0.05 0.12 -0.04 2.70 2.85 1pw1A1 LEU 83 H -0.00 0.26 0.08 -0.55 8.37 8.16 1pw1A1 LEU 83 HA -0.01 0.08 0.29 -0.75 4.35 3.96 1pw1A1 LEU 83 HB2 -0.01 0.03 0.04 -0.04 1.64 1.67 1pw1A1 LEU 83 HB3 -0.01 -0.02 0.00 -0.04 1.64 1.58 1pw1A1 LEU 83 HG -0.02 0.01 0.01 -0.04 1.64 1.60 1pw1A1 LEU 83 HD13 -0.02 0.03 -0.03 -0.04 0.93 0.87 1pw1A1 LEU 83 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 1pw1A1 ASP 84 H 0.02 0.08 -0.29 -0.55 8.40 7.67 1pw1A1 ASP 84 HA 0.02 0.11 0.78 -0.75 4.63 4.78 1pw1A1 ASP 84 HB2 0.01 0.01 0.02 -0.04 2.71 2.71 1pw1A1 ASP 84 HB3 0.01 0.05 0.11 -0.04 2.70 2.82 1pw1A1 ALA 85 H 0.07 0.25 -0.28 -0.55 8.40 7.90 1pw1A1 ALA 85 HA -0.00 0.11 0.71 -0.75 4.34 4.41 1pw1A1 ALA 85 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 1pw1A1 SER 86 H -0.04 0.13 0.14 -0.55 8.46 8.14 1pw1A1 SER 86 HA 0.00 0.20 0.52 -0.75 4.49 4.47 1pw1A1 SER 86 HB2 -0.07 0.00 0.11 -0.04 3.95 3.96 1pw1A1 SER 86 HB3 -0.03 0.00 0.10 -0.04 3.93 3.96 1pw1A1 VAL 87 H 0.02 0.67 0.30 -0.55 8.24 8.68 1pw1A1 VAL 87 HA 0.12 0.08 0.45 -0.75 4.13 4.03 1pw1A1 VAL 87 HB 0.01 0.04 0.08 -0.04 2.12 2.20 1pw1A1 VAL 87 HG13 0.01 0.00 -0.14 -0.04 0.97 0.81 1pw1A1 VAL 87 HG23 0.00 -0.00 -0.18 -0.04 0.95 0.73 1pw1A1 ASN 88 H -0.01 0.18 -0.20 -0.55 8.53 7.96 1pw1A1 ASN 88 HA -0.01 0.23 0.11 -0.75 4.76 4.34 1pw1A1 ASN 88 HB2 -0.02 0.04 0.04 -0.04 2.88 2.90 1pw1A1 ASN 88 HB3 -0.03 0.00 0.01 -0.04 2.79 2.73 1pw1A1 ASN 88 HD21 -0.00 0.53 -0.06 -0.04 7.03 7.46 1pw1A1 ASN 88 HD22 -0.01 -0.00 -0.05 -0.04 7.74 7.64 1pw1A1 THR 89 H -0.13 0.23 -0.58 -0.55 8.28 7.26 1pw1A1 THR 89 HA -0.18 0.04 0.41 -0.75 4.39 3.90 1pw1A1 THR 89 HB -0.60 0.22 0.04 -0.04 4.32 3.94 1pw1A1 THR 89 HG23 -0.62 0.00 -0.12 -0.04 1.22 0.45 1pw1A1 TYR 90 H -0.08 0.35 -0.25 -0.55 8.29 7.76 1pw1A1 TYR 90 HA -0.04 0.19 0.75 -0.75 4.56 4.70 1pw1A1 TYR 90 HB2 -0.05 0.00 0.05 -0.04 3.06 3.03 1pw1A1 TYR 90 HB3 -0.05 0.01 0.06 -0.04 2.98 2.95 1pw1A1 TYR 90 HD2 -0.04 0.05 0.00 -0.04 7.15 7.12 1pw1A1 TYR 90 HE2 -0.03 0.05 -0.05 -0.04 6.85 6.78 1pw1A1 LEU 91 H 0.04 0.26 -0.18 -0.55 8.37 7.94 1pw1A1 LEU 91 HA 0.01 0.20 0.72 -0.75 4.35 4.53 1pw1A1 LEU 91 HB2 0.02 -0.10 0.04 -0.04 1.64 1.55 1pw1A1 LEU 91 HB3 0.00 -0.02 0.02 -0.04 1.64 1.61 1pw1A1 LEU 91 HG 0.05 -0.03 -0.35 -0.04 1.64 1.27 1pw1A1 LEU 91 HD13 -0.03 -0.04 -0.12 -0.04 0.93 0.70 1pw1A1 LEU 91 HD23 -0.03 0.06 -0.13 -0.04 0.89 0.76 1pw1A1 PRO 92 HA -0.02 0.08 0.49 -0.51 4.44 4.48 1pw1A1 PRO 92 HB2 -0.01 -0.02 0.02 -0.04 2.28 2.23 1pw1A1 PRO 92 HB3 -0.02 -0.01 0.05 -0.04 2.02 2.00 1pw1A1 PRO 92 HG2 -0.02 0.01 0.01 -0.04 2.03 1.99 1pw1A1 PRO 92 HG3 -0.03 0.15 -0.03 -0.04 2.03 2.08 1pw1A1 PRO 92 HD2 -0.00 0.06 0.08 -0.04 3.68 3.77 1pw1A1 PRO 92 HD3 -0.00 0.26 -0.72 -0.04 3.65 3.15 1pw1A1 GLY 93 H -0.01 0.10 0.19 -0.55 8.43 8.17 1pw1A1 GLY 93 HA2 -0.00 0.02 0.29 -0.51 4.01 3.80 1pw1A1 GLY 93 HA3 -0.00 0.08 0.31 -0.51 4.01 3.89 1pw1A1 LEU 94 H 0.00 0.32 -0.23 -0.55 8.37 7.92 1pw1A1 LEU 94 HA 0.01 0.06 0.20 -0.75 4.35 3.87 1pw1A1 LEU 94 HB2 0.01 0.10 -0.03 -0.04 1.64 1.68 1pw1A1 LEU 94 HB3 0.01 -0.10 0.04 -0.04 1.64 1.54 1pw1A1 LEU 94 HG 0.02 -0.01 -0.23 -0.04 1.64 1.38 1pw1A1 LEU 94 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1pw1A1 LEU 94 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.75 1pw1A1 LEU 95 H 0.01 0.02 -0.07 -0.55 8.37 7.78 1pw1A1 LEU 95 HA 0.02 0.25 0.74 -0.75 4.35 4.61 1pw1A1 LEU 95 HB2 0.01 0.00 -0.03 -0.04 1.64 1.58 1pw1A1 LEU 95 HB3 0.02 -0.06 0.07 -0.04 1.64 1.63 1pw1A1 LEU 95 HG 0.01 -0.05 -0.12 -0.04 1.64 1.44 1pw1A1 LEU 95 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.89 1pw1A1 LEU 95 HD23 0.03 0.04 -0.15 -0.04 0.89 0.77 1pw1A1 PRO 96 HA 0.01 0.14 0.53 -0.51 4.44 4.61 1pw1A1 PRO 96 HB2 0.01 0.01 0.04 -0.04 2.28 2.31 1pw1A1 PRO 96 HB3 0.01 0.09 0.10 -0.04 2.02 2.19 1pw1A1 PRO 96 HG2 0.02 -0.06 0.09 -0.04 2.03 2.04 1pw1A1 PRO 96 HG3 0.03 0.13 0.09 -0.04 2.03 2.23 1pw1A1 PRO 96 HD2 0.03 0.02 0.25 -0.04 3.68 3.94 1pw1A1 PRO 96 HD3 0.02 0.25 0.17 -0.04 3.65 4.05 1pw1A1 ASP 97 H 0.02 0.13 -0.13 -0.55 8.40 7.86 1pw1A1 ASP 97 HA 0.01 0.16 0.85 -0.75 4.63 4.89 1pw1A1 ASP 97 HB2 0.02 0.09 0.02 -0.04 2.71 2.80 1pw1A1 ASP 97 HB3 0.02 -0.02 0.17 -0.04 2.70 2.83 1pw1A1 ASP 98 H -0.00 0.30 0.11 -0.55 8.40 8.26 1pw1A1 ASP 98 HA -0.01 0.03 0.28 -0.75 4.63 4.18 1pw1A1 ASP 98 HB2 -0.02 -0.04 0.10 -0.04 2.71 2.71 1pw1A1 ASP 98 HB3 -0.01 0.08 0.06 -0.04 2.70 2.79 1pw1A1 ARG 99 H 0.00 -0.04 -0.61 -0.55 8.46 7.26 1pw1A1 ARG 99 HA -0.00 0.14 0.53 -0.75 4.34 4.25 1pw1A1 ARG 99 HB2 0.01 -0.00 -0.04 -0.04 1.90 1.82 1pw1A1 ARG 99 HB3 0.01 0.06 0.04 -0.04 1.80 1.87 1pw1A1 ARG 99 HG2 0.00 -0.13 0.01 -0.04 1.67 1.51 1pw1A1 ARG 99 HG3 0.01 0.06 0.01 -0.04 1.67 1.70 1pw1A1 ARG 99 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 1pw1A1 ARG 99 HD3 0.00 0.05 -0.01 -0.04 3.22 3.22 1pw1A1 ILE 100 H 0.01 0.34 -0.13 -0.55 8.25 7.92 1pw1A1 ILE 100 HA 0.01 0.07 0.60 -0.75 4.18 4.11 1pw1A1 ILE 100 HB 0.01 0.04 0.18 -0.04 1.89 2.08 1pw1A1 ILE 100 HG12 0.02 0.09 0.14 -0.04 1.49 1.70 1pw1A1 ILE 100 HG13 0.02 -0.08 0.07 -0.04 1.21 1.18 1pw1A1 ILE 100 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.77 1pw1A1 ILE 100 HD13 0.02 -0.02 0.06 -0.04 0.88 0.91 1pw1A1 THR 101 H 0.01 0.10 0.20 -0.55 8.28 8.04 1pw1A1 THR 101 HA 0.02 0.16 0.89 -0.75 4.39 4.71 1pw1A1 THR 101 HB 0.02 0.15 -0.07 -0.04 4.32 4.38 1pw1A1 THR 101 HG23 0.01 0.05 -0.16 -0.04 1.22 1.08 1pw1A1 VAL 102 H 0.04 0.69 0.16 -0.55 8.24 8.58 1pw1A1 VAL 102 HA -0.03 -0.02 0.42 -0.75 4.13 3.74 1pw1A1 VAL 102 HB 0.01 0.13 0.17 -0.04 2.12 2.39 1pw1A1 VAL 102 HG13 -0.08 -0.01 -0.14 -0.04 0.97 0.70 1pw1A1 VAL 102 HG23 0.06 0.03 -0.07 -0.04 0.95 0.92 1pw1A1 ARG 103 H 0.01 0.64 0.08 -0.55 8.46 8.63 1pw1A1 ARG 103 HA 0.00 0.06 0.38 -0.75 4.34 4.03 1pw1A1 ARG 103 HB2 0.01 0.05 -0.02 -0.04 1.90 1.90 1pw1A1 ARG 103 HB3 0.02 -0.04 -0.04 -0.04 1.80 1.70 1pw1A1 ARG 103 HG2 0.03 0.03 -0.12 -0.04 1.67 1.57 1pw1A1 ARG 103 HG3 0.01 0.01 -0.02 -0.04 1.67 1.62 1pw1A1 ARG 103 HD2 0.02 -0.01 -0.10 -0.04 3.22 3.09 1pw1A1 ARG 103 HD3 0.01 0.08 -0.07 -0.04 3.22 3.20 1pw1A1 GLN 104 H 0.01 0.08 -0.36 -0.55 8.47 7.65 1pw1A1 GLN 104 HA 0.04 0.14 0.38 -0.75 4.36 4.16 1pw1A1 GLN 104 HB2 0.01 0.03 0.12 -0.04 2.15 2.26 1pw1A1 GLN 104 HB3 0.02 -0.02 -0.25 -0.04 2.02 1.73 1pw1A1 GLN 104 HG2 0.04 0.08 0.01 -0.04 2.40 2.49 1pw1A1 GLN 104 HG3 0.03 -0.00 -0.01 -0.04 2.39 2.37 1pw1A1 GLN 104 HE21 0.02 0.10 -0.13 -0.04 6.97 6.92 1pw1A1 GLN 104 HE22 0.03 0.06 -0.10 -0.04 7.69 7.63 1pw1A1 VAL 105 H -0.03 0.54 -0.07 -0.55 8.24 8.13 1pw1A1 VAL 105 HA -0.07 -0.12 0.60 -0.75 4.13 3.79 1pw1A1 VAL 105 HB -0.10 0.00 0.20 -0.04 2.12 2.18 1pw1A1 VAL 105 HG13 -0.22 -0.06 0.00 -0.04 0.97 0.65 1pw1A1 VAL 105 HG23 -0.04 0.00 0.01 -0.04 0.95 0.89 1pw1A1 MET 106 H -0.06 0.57 -0.17 -0.55 8.47 8.26 1pw1A1 MET 106 HA -0.19 -0.00 0.35 -0.75 4.52 3.92 1pw1A1 MET 106 HB2 0.02 0.11 0.10 -0.04 2.15 2.33 1pw1A1 MET 106 HB3 0.13 -0.07 0.07 -0.04 2.03 2.12 1pw1A1 MET 106 HG2 -0.28 -0.06 -0.02 -0.04 2.63 2.24 1pw1A1 MET 106 HG3 -0.17 0.08 0.03 -0.04 2.56 2.47 1pw1A1 MET 106 HE3 0.06 0.01 -0.04 -0.04 2.10 2.09 1pw1A1 SER 107 H 0.07 0.23 -0.45 -0.55 8.46 7.76 1pw1A1 SER 107 HA 0.50 0.24 0.92 -0.75 4.49 5.40 1pw1A1 SER 107 HB2 0.29 -0.00 0.16 -0.04 3.95 4.36 1pw1A1 SER 107 HB3 0.19 0.09 0.06 -0.04 3.93 4.24 1pw1A1 HIS 108 H -0.14 0.35 -0.18 -0.55 8.41 7.90 1pw1A1 HIS 108 HA -0.07 -0.08 0.42 -0.75 4.63 4.16 1pw1A1 HIS 108 HB2 -0.20 0.23 -0.03 -0.04 3.26 3.22 1pw1A1 HIS 108 HB3 -0.48 -0.01 -0.01 -0.04 3.20 2.65 1pw1A1 HIS 108 HD2 -0.96 0.09 -0.17 -0.04 6.97 5.89 1pw1A1 HIS 108 HE1 -0.41 0.05 0.03 -0.04 7.75 7.37 1pw1A1 ARG 109 H 0.06 0.62 -0.04 -0.55 8.46 8.54 1pw1A1 ARG 109 HA 0.06 0.45 0.96 -0.75 4.34 5.06 1pw1A1 ARG 109 HB2 0.08 -0.05 0.04 -0.04 1.90 1.93 1pw1A1 ARG 109 HB3 0.08 -0.15 0.04 -0.04 1.80 1.73 1pw1A1 ARG 109 HG2 0.16 0.08 -0.38 -0.04 1.67 1.50 1pw1A1 ARG 109 HG3 0.19 0.15 -0.41 -0.04 1.67 1.57 1pw1A1 ARG 109 HD2 0.11 0.10 -0.15 -0.04 3.22 3.24 1pw1A1 ARG 109 HD3 0.16 0.02 -0.11 -0.04 3.22 3.26 1pw1A1 SER 110 H 0.02 0.14 -0.11 -0.55 8.46 7.96 1pw1A1 SER 110 HA 0.02 0.11 0.70 -0.75 4.49 4.57 1pw1A1 SER 110 HB2 0.01 0.02 0.04 -0.04 3.95 3.98 1pw1A1 SER 110 HB3 -0.00 0.02 -0.11 -0.04 3.93 3.80 1pw1A1 GLY 111 H 0.01 0.18 -0.20 -0.55 8.43 7.88 1pw1A1 GLY 111 HA2 0.02 0.06 0.19 -0.51 4.01 3.77 1pw1A1 GLY 111 HA3 0.03 0.27 0.53 -0.51 4.01 4.34 1pw1A1 LEU 112 H 0.03 -0.03 -0.36 -0.55 8.37 7.46 1pw1A1 LEU 112 HA 0.08 0.10 0.45 -0.75 4.35 4.23 1pw1A1 LEU 112 HB2 0.03 -0.12 0.00 -0.04 1.64 1.51 1pw1A1 LEU 112 HB3 0.07 0.08 -0.06 -0.04 1.64 1.68 1pw1A1 LEU 112 HG 0.03 -0.02 -0.08 -0.04 1.64 1.53 1pw1A1 LEU 112 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 1pw1A1 LEU 112 HD23 0.05 0.03 -0.03 -0.04 0.89 0.90 1pw1A1 TYR 113 H 0.19 0.24 0.11 -0.55 8.29 8.28 1pw1A1 TYR 113 HA -0.04 0.05 0.37 -0.75 4.56 4.19 1pw1A1 TYR 113 HB2 0.01 0.24 0.06 -0.04 3.06 3.32 1pw1A1 TYR 113 HB3 0.00 0.14 0.12 -0.04 2.98 3.21 1pw1A1 TYR 113 HD2 -0.16 0.01 -0.12 -0.04 7.15 6.84 1pw1A1 TYR 113 HE2 -0.31 -0.03 -0.08 -0.04 6.85 6.38 1pw1A1 ASP 114 H -0.75 0.24 0.18 -0.55 8.40 7.51 1pw1A1 ASP 114 HA -0.31 -0.08 0.76 -0.75 4.63 4.25 1pw1A1 ASP 114 HB2 -0.27 0.29 0.30 -0.04 2.71 2.99 1pw1A1 ASP 114 HB3 -0.42 0.05 0.27 -0.04 2.70 2.57 1pw1A1 TYR 115 H -0.14 0.22 0.19 -0.55 8.29 8.02 1pw1A1 TYR 115 HA 0.02 0.18 0.27 -0.75 4.56 4.28 1pw1A1 TYR 115 HB2 -0.02 0.04 -0.01 -0.04 3.06 3.02 1pw1A1 TYR 115 HB3 0.04 0.10 -0.09 -0.04 2.98 2.99 1pw1A1 TYR 115 HD2 -0.06 0.04 -0.08 -0.04 7.15 7.01 1pw1A1 TYR 115 HE2 0.08 0.03 -0.07 -0.04 6.85 6.84 1pw1A1 THR 116 H -0.75 -0.01 -0.33 -0.55 8.28 6.64 1pw1A1 THR 116 HA -0.37 0.11 0.52 -0.75 4.39 3.90 1pw1A1 THR 116 HB -0.08 0.04 0.04 -0.04 4.32 4.28 1pw1A1 THR 116 HG23 -0.14 0.00 -0.01 -0.04 1.22 1.04 1pw1A1 ASN 117 H -0.30 0.43 -0.21 -0.55 8.53 7.90 1pw1A1 ASN 117 HA -0.06 0.06 0.44 -0.75 4.76 4.45 1pw1A1 ASN 117 HB2 -0.29 0.17 0.10 -0.04 2.88 2.82 1pw1A1 ASN 117 HB3 -0.01 0.04 0.02 -0.04 2.79 2.79 1pw1A1 ASN 117 HD21 -0.07 -0.00 0.03 -0.04 7.03 6.94 1pw1A1 ASN 117 HD22 -0.05 0.04 0.03 -0.04 7.74 7.72 1pw1A1 ASP 118 H -0.03 0.29 -0.33 -0.55 8.40 7.79 1pw1A1 ASP 118 HA 0.05 0.14 0.84 -0.75 4.63 4.91 1pw1A1 ASP 118 HB2 0.09 0.12 0.13 -0.04 2.71 3.00 1pw1A1 ASP 118 HB3 0.08 -0.01 0.03 -0.04 2.70 2.76 1pw1A1 MET 119 H -0.25 0.17 -0.09 -0.55 8.47 7.75 1pw1A1 MET 119 HA -0.22 0.08 0.22 -0.75 4.52 3.84 1pw1A1 MET 119 HB2 -1.35 -0.01 0.12 -0.04 2.15 0.87 1pw1A1 MET 119 HB3 -1.10 -0.00 -0.01 -0.04 2.03 0.87 1pw1A1 MET 119 HG2 -0.19 0.03 -0.01 -0.04 2.63 2.42 1pw1A1 MET 119 HG3 -0.17 0.11 0.03 -0.04 2.56 2.49 1pw1A1 MET 119 HE3 -0.24 0.00 -0.06 -0.04 2.10 1.76 1pw1A1 PHE 120 H -0.22 0.42 -0.23 -0.55 8.34 7.77 1pw1A1 PHE 120 HA -0.06 0.22 0.74 -0.75 4.62 4.75 1pw1A1 PHE 120 HB2 -0.13 0.04 -0.00 -0.04 3.15 3.01 1pw1A1 PHE 120 HB3 -0.11 -0.05 0.03 -0.04 3.06 2.89 1pw1A1 PHE 120 HD2 -0.23 0.02 -0.18 -0.04 7.28 6.85 1pw1A1 PHE 120 HE2 -0.88 0.03 -0.17 -0.04 7.38 6.32 1pw1A1 PHE 120 HZ -1.99 -0.06 -0.09 -0.04 7.32 5.15 1pw1A1 ALA 121 H 0.01 0.32 -0.39 -0.55 8.40 7.80 1pw1A1 ALA 121 HA 0.04 0.04 0.44 -0.75 4.34 4.11 1pw1A1 ALA 121 HB3 0.03 0.04 0.07 -0.04 1.41 1.50 1pw1A1 GLN 122 H 0.06 0.19 -0.27 -0.55 8.47 7.90 1pw1A1 GLN 122 HA 0.04 0.19 0.85 -0.75 4.36 4.69 1pw1A1 GLN 122 HB2 0.05 -0.03 0.08 -0.04 2.15 2.21 1pw1A1 GLN 122 HB3 0.04 -0.06 0.05 -0.04 2.02 2.00 1pw1A1 GLN 122 HG2 0.03 0.08 -0.04 -0.04 2.40 2.43 1pw1A1 GLN 122 HG3 0.03 0.00 -0.16 -0.04 2.39 2.23 1pw1A1 GLN 122 HE21 0.02 0.01 -0.00 -0.04 6.97 6.96 1pw1A1 GLN 122 HE22 0.02 0.03 -0.00 -0.04 7.69 7.69 1pw1A1 THR 123 H 0.03 0.15 0.10 -0.55 8.28 8.01 1pw1A1 THR 123 HA 0.03 0.12 0.22 -0.75 4.39 4.01 1pw1A1 THR 123 HB -0.00 -0.15 0.21 -0.04 4.32 4.34 1pw1A1 THR 123 HG23 -0.08 0.04 -0.12 -0.04 1.22 1.02 1pw1A1 VAL 124 H 0.04 0.05 0.05 -0.55 8.24 7.83 1pw1A1 VAL 124 HA 0.12 0.09 0.49 -0.75 4.13 4.08 1pw1A1 VAL 124 HB 0.05 -0.01 0.13 -0.04 2.12 2.25 1pw1A1 VAL 124 HG13 0.10 0.02 -0.08 -0.04 0.97 0.96 1pw1A1 VAL 124 HG23 0.01 0.01 -0.05 -0.04 0.95 0.87 1pw1A1 PRO 125 HA 0.06 0.07 0.47 -0.51 4.44 4.54 1pw1A1 PRO 125 HB2 0.05 0.07 0.00 -0.04 2.28 2.36 1pw1A1 PRO 125 HB3 0.04 0.07 0.05 -0.04 2.02 2.14 1pw1A1 PRO 125 HG2 0.04 0.06 0.03 -0.04 2.03 2.11 1pw1A1 PRO 125 HG3 0.04 0.07 0.03 -0.04 2.03 2.13 1pw1A1 PRO 125 HD2 0.05 -0.01 -0.23 -0.04 3.68 3.46 1pw1A1 PRO 125 HD3 0.05 0.04 0.10 -0.04 3.65 3.80 1pw1A1 GLY 126 H 0.12 0.49 -0.29 -0.55 8.43 8.21 1pw1A1 GLY 126 HA2 0.09 0.04 0.49 -0.51 4.01 4.12 1pw1A1 GLY 126 HA3 0.25 0.22 0.42 -0.51 4.01 4.38 1pw1A1 PHE 127 H 0.25 0.52 -0.06 -0.55 8.34 8.50 1pw1A1 PHE 127 HA 0.08 -0.05 0.55 -0.75 4.62 4.45 1pw1A1 PHE 127 HB2 -0.11 -0.02 0.13 -0.04 3.15 3.11 1pw1A1 PHE 127 HB3 -0.01 0.11 0.20 -0.04 3.06 3.32 1pw1A1 PHE 127 HD2 0.01 -0.03 -0.03 -0.04 7.28 7.19 1pw1A1 PHE 127 HE2 0.07 0.05 -0.05 -0.04 7.38 7.41 1pw1A1 PHE 127 HZ 0.04 0.11 -0.08 -0.04 7.32 7.35 1pw1A1 GLU 128 H 0.11 0.64 -0.07 -0.55 8.60 8.73 1pw1A1 GLU 128 HA -0.25 -0.00 0.41 -0.75 4.29 3.69 1pw1A1 GLU 128 HB2 0.05 -0.01 0.11 -0.04 2.09 2.19 1pw1A1 GLU 128 HB3 0.02 0.10 0.13 -0.04 1.99 2.19 1pw1A1 GLU 128 HG2 -0.03 0.01 -0.04 -0.04 2.34 2.24 1pw1A1 GLU 128 HG3 -0.03 -0.03 0.06 -0.04 2.34 2.31 1pw1A1 SER 129 H 0.03 0.43 -0.34 -0.55 8.46 8.03 1pw1A1 SER 129 HA 0.00 0.02 0.42 -0.75 4.49 4.18 1pw1A1 SER 129 HB2 0.03 0.00 0.12 -0.04 3.95 4.06 1pw1A1 SER 129 HB3 0.05 0.00 0.21 -0.04 3.93 4.15 1pw1A1 VAL 130 H 0.06 0.42 -0.08 -0.55 8.24 8.09 1pw1A1 VAL 130 HA 0.17 0.15 0.61 -0.75 4.13 4.31 1pw1A1 VAL 130 HB 0.51 -0.16 0.08 -0.04 2.12 2.51 1pw1A1 VAL 130 HG13 0.07 0.04 -0.02 -0.04 0.97 1.01 1pw1A1 VAL 130 HG23 0.22 0.02 -0.05 -0.04 0.95 1.10 1pw1A1 ARG 131 H -0.18 0.51 -0.09 -0.55 8.46 8.15 1pw1A1 ARG 131 HA 0.07 -0.14 0.18 -0.75 4.34 3.70 1pw1A1 ARG 131 HB2 -0.30 0.02 0.12 -0.04 1.90 1.69 1pw1A1 ARG 131 HB3 -1.26 0.06 0.11 -0.04 1.80 0.68 1pw1A1 ARG 131 HG2 -0.33 0.17 0.11 -0.04 1.67 1.58 1pw1A1 ARG 131 HG3 -0.19 -0.02 -0.07 -0.04 1.67 1.35 1pw1A1 ARG 131 HD2 -0.78 -0.05 -0.07 -0.04 3.22 2.28 1pw1A1 ARG 131 HD3 -0.20 -0.01 0.02 -0.04 3.22 2.99 1pw1A1 ASN 132 H -0.05 0.20 -0.29 -0.55 8.53 7.84 1pw1A1 ASN 132 HA -0.02 0.14 0.83 -0.75 4.76 4.96 1pw1A1 ASN 132 HB2 -0.04 -0.01 0.17 -0.04 2.88 2.96 1pw1A1 ASN 132 HB3 -0.05 0.01 0.01 -0.04 2.79 2.72 1pw1A1 ASN 132 HD21 -0.04 0.02 -0.00 -0.04 7.03 6.97 1pw1A1 ASN 132 HD22 -0.04 -0.03 0.02 -0.04 7.74 7.65 1pw1A1 LYS 133 H 0.02 0.46 -0.18 -0.55 8.42 8.16 1pw1A1 LYS 133 HA -0.15 0.14 0.76 -0.75 4.32 4.31 1pw1A1 LYS 133 HB2 -0.06 0.06 0.12 -0.04 1.87 1.95 1pw1A1 LYS 133 HB3 -0.70 -0.04 -0.14 -0.04 1.79 0.87 1pw1A1 LYS 133 HG2 -0.16 -0.01 0.00 -0.04 1.46 1.25 1pw1A1 LYS 133 HG3 -0.06 0.13 0.03 -0.04 1.46 1.52 1pw1A1 LYS 133 HD2 0.11 -0.04 -0.03 -0.04 1.69 1.69 1pw1A1 LYS 133 HD3 -0.29 -0.07 -0.05 -0.04 1.68 1.23 1pw1A1 LYS 133 HE2 -0.06 -0.05 0.00 -0.04 2.99 2.85 1pw1A1 LYS 133 HE3 -0.00 0.20 0.06 -0.04 2.99 3.21 1pw1A1 VAL 134 H -0.22 0.23 0.15 -0.55 8.24 7.85 1pw1A1 VAL 134 HA -0.02 0.09 0.90 -0.75 4.13 4.35 1pw1A1 VAL 134 HB -0.09 0.00 0.12 -0.04 2.12 2.11 1pw1A1 VAL 134 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 1pw1A1 VAL 134 HG23 -0.10 0.02 -0.11 -0.04 0.95 0.72 1pw1A1 PHE 135 H 0.21 0.17 0.07 -0.55 8.34 8.23 1pw1A1 PHE 135 HA 0.01 0.18 0.89 -0.75 4.62 4.95 1pw1A1 PHE 135 HB2 -0.01 0.11 -0.08 -0.04 3.15 3.13 1pw1A1 PHE 135 HB3 -0.04 0.05 -0.04 -0.04 3.06 2.99 1pw1A1 PHE 135 HD2 0.06 -0.06 -0.29 -0.04 7.28 6.96 1pw1A1 PHE 135 HE2 0.12 0.02 -0.10 -0.04 7.38 7.37 1pw1A1 PHE 135 HZ 0.06 0.05 -0.09 -0.04 7.32 7.30 1pw1A1 SER 136 H 0.13 0.13 0.12 -0.55 8.46 8.29 1pw1A1 SER 136 HA 0.08 0.23 0.80 -0.75 4.49 4.84 1pw1A1 SER 136 HB2 0.10 -0.01 0.13 -0.04 3.95 4.14 1pw1A1 SER 136 HB3 0.07 0.15 0.10 -0.04 3.93 4.22 1pw1A1 TYR 137 H 0.20 0.22 0.13 -0.55 8.29 8.30 1pw1A1 TYR 137 HA 0.01 0.10 0.39 -0.75 4.56 4.30 1pw1A1 TYR 137 HB2 0.01 0.00 0.13 -0.04 3.06 3.16 1pw1A1 TYR 137 HB3 -0.00 0.00 -0.03 -0.04 2.98 2.91 1pw1A1 TYR 137 HD2 0.01 0.02 0.06 -0.04 7.15 7.21 1pw1A1 TYR 137 HE2 0.01 -0.01 0.09 -0.04 6.85 6.90 1pw1A1 GLN 138 H 0.13 0.11 -0.12 -0.55 8.47 8.04 1pw1A1 GLN 138 HA 0.06 0.10 0.31 -0.75 4.36 4.07 1pw1A1 GLN 138 HB2 0.06 0.06 0.07 -0.04 2.15 2.30 1pw1A1 GLN 138 HB3 0.06 -0.04 0.04 -0.04 2.02 2.04 1pw1A1 GLN 138 HG2 0.03 0.06 -0.04 -0.04 2.40 2.42 1pw1A1 GLN 138 HG3 0.03 -0.01 -0.18 -0.04 2.39 2.19 1pw1A1 GLN 138 HE21 0.02 0.14 -0.01 -0.04 6.97 7.09 1pw1A1 GLN 138 HE22 0.02 -0.10 0.03 -0.04 7.69 7.60 1pw1A1 ASP 139 H 0.06 0.03 -0.39 -0.55 8.40 7.55 1pw1A1 ASP 139 HA 0.04 0.08 0.33 -0.75 4.63 4.33 1pw1A1 ASP 139 HB2 0.16 0.14 0.11 -0.04 2.71 3.08 1pw1A1 ASP 139 HB3 0.20 0.05 -0.03 -0.04 2.70 2.88 1pw1A1 LEU 140 H -0.09 0.37 -0.26 -0.55 8.37 7.85 1pw1A1 LEU 140 HA -0.54 0.03 0.46 -0.75 4.35 3.55 1pw1A1 LEU 140 HB2 -0.21 0.10 0.11 -0.04 1.64 1.59 1pw1A1 LEU 140 HB3 -0.85 -0.08 0.01 -0.04 1.64 0.69 1pw1A1 LEU 140 HG -0.22 0.11 -0.03 -0.04 1.64 1.45 1pw1A1 LEU 140 HD13 -0.15 0.05 -0.12 -0.04 0.93 0.67 1pw1A1 LEU 140 HD23 -0.89 -0.01 -0.06 -0.04 0.89 -0.11 1pw1A1 ILE 141 H -0.04 0.47 -0.05 -0.55 8.25 8.08 1pw1A1 ILE 141 HA 0.02 -0.04 0.54 -0.75 4.18 3.94 1pw1A1 ILE 141 HB 0.02 0.09 0.14 -0.04 1.89 2.11 1pw1A1 ILE 141 HG12 0.05 0.13 -0.01 -0.04 1.49 1.62 1pw1A1 ILE 141 HG13 0.04 0.01 -0.07 -0.04 1.21 1.15 1pw1A1 ILE 141 HG23 0.03 0.01 -0.10 -0.04 0.93 0.83 1pw1A1 ILE 141 HD13 0.06 -0.04 -0.05 -0.04 0.88 0.81 1pw1A1 THR 142 H -0.01 0.62 -0.14 -0.55 8.28 8.20 1pw1A1 THR 142 HA 0.03 0.05 0.34 -0.75 4.39 4.05 1pw1A1 THR 142 HB 0.01 0.09 0.14 -0.04 4.32 4.52 1pw1A1 THR 142 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.11 1pw1A1 LEU 143 H -0.05 0.42 -0.21 -0.55 8.37 7.98 1pw1A1 LEU 143 HA 0.06 0.04 0.44 -0.75 4.35 4.14 1pw1A1 LEU 143 HB2 -0.18 0.08 0.19 -0.04 1.64 1.69 1pw1A1 LEU 143 HB3 0.07 -0.07 0.03 -0.04 1.64 1.63 1pw1A1 LEU 143 HG -0.04 0.18 0.07 -0.04 1.64 1.80 1pw1A1 LEU 143 HD13 -0.19 -0.03 -0.05 -0.04 0.93 0.62 1pw1A1 LEU 143 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 1pw1A1 SER 144 H 0.07 0.44 -0.10 -0.55 8.46 8.32 1pw1A1 SER 144 HA 0.34 -0.06 0.48 -0.75 4.49 4.51 1pw1A1 SER 144 HB2 0.30 -0.19 0.20 -0.04 3.95 4.22 1pw1A1 SER 144 HB3 0.14 0.17 0.24 -0.04 3.93 4.43 1pw1A1 LEU 145 H 0.09 0.50 -0.12 -0.55 8.37 8.30 1pw1A1 LEU 145 HA 0.09 0.10 0.39 -0.75 4.35 4.18 1pw1A1 LEU 145 HB2 0.05 0.07 0.11 -0.04 1.64 1.82 1pw1A1 LEU 145 HB3 0.04 -0.04 0.11 -0.04 1.64 1.71 1pw1A1 LEU 145 HG 0.06 0.09 0.07 -0.04 1.64 1.82 1pw1A1 LEU 145 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 1pw1A1 LEU 145 HD23 0.06 -0.04 0.02 -0.04 0.89 0.89 1pw1A1 LYS 146 H 0.10 0.31 -0.44 -0.55 8.42 7.84 1pw1A1 LYS 146 HA -0.01 0.00 0.59 -0.75 4.32 4.14 1pw1A1 LYS 146 HB2 0.11 0.15 0.07 -0.04 1.87 2.16 1pw1A1 LYS 146 HB3 -0.08 -0.09 0.06 -0.04 1.79 1.64 1pw1A1 LYS 146 HG2 0.01 -0.06 0.05 -0.04 1.46 1.42 1pw1A1 LYS 146 HG3 0.05 0.23 0.09 -0.04 1.46 1.79 1pw1A1 LYS 146 HD2 0.01 -0.05 0.02 -0.04 1.69 1.62 1pw1A1 LYS 146 HD3 0.04 -0.06 -0.01 -0.04 1.68 1.60 1pw1A1 LYS 146 HE2 0.10 -0.03 0.09 -0.04 2.99 3.11 1pw1A1 LYS 146 HE3 0.08 0.05 0.04 -0.04 2.99 3.12 1pw1A1 HIS 147 H 0.17 0.51 -0.22 -0.55 8.41 8.33 1pw1A1 HIS 147 HA -0.15 0.09 0.88 -0.75 4.63 4.70 1pw1A1 HIS 147 HB2 -0.25 0.07 0.09 -0.04 3.26 3.13 1pw1A1 HIS 147 HB3 -0.44 0.03 0.02 -0.04 3.20 2.76 1pw1A1 HIS 147 HD2 -0.10 0.14 -0.05 -0.04 6.97 6.92 1pw1A1 HIS 147 HE1 -0.25 -0.02 -0.05 -0.04 7.75 7.39 1pw1A1 GLY 148 H -0.02 0.06 0.12 -0.55 8.43 8.05 1pw1A1 GLY 148 HA2 0.03 0.08 0.47 -0.51 4.01 4.08 1pw1A1 GLY 148 HA3 0.02 0.02 0.34 -0.51 4.01 3.88 1pw1A1 VAL 149 H 0.05 0.03 0.15 -0.55 8.24 7.92 1pw1A1 VAL 149 HA 0.09 0.12 0.65 -0.75 4.13 4.23 1pw1A1 VAL 149 HB 0.05 0.01 0.13 -0.04 2.12 2.27 1pw1A1 VAL 149 HG13 0.05 -0.03 -0.02 -0.04 0.97 0.92 1pw1A1 VAL 149 HG23 0.03 -0.02 -0.03 -0.04 0.95 0.89 1pw1A1 THR 150 H 0.07 0.53 0.28 -0.55 8.28 8.61 1pw1A1 THR 150 HA 0.07 0.19 0.68 -0.75 4.39 4.57 1pw1A1 THR 150 HB 0.06 -0.02 0.09 -0.04 4.32 4.42 1pw1A1 THR 150 HG23 0.15 0.01 -0.04 -0.04 1.22 1.29 1pw1A1 ASN 151 H 0.04 0.26 0.01 -0.55 8.53 8.30 1pw1A1 ASN 151 HA 0.03 0.11 0.47 -0.75 4.76 4.62 1pw1A1 ASN 151 HB2 0.04 -0.03 0.05 -0.04 2.88 2.90 1pw1A1 ASN 151 HB3 0.04 0.17 -0.07 -0.04 2.79 2.88 1pw1A1 ASN 151 HD21 0.03 -0.14 -0.31 -0.04 7.03 6.56 1pw1A1 ASN 151 HD22 0.04 0.46 -0.39 -0.04 7.74 7.80 1pw1A1 ALA 152 H 0.03 0.12 0.08 -0.55 8.40 8.08 1pw1A1 ALA 152 HA 0.03 0.10 0.47 -0.75 4.34 4.18 1pw1A1 ALA 152 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 1pw1A1 PRO 153 HA 0.03 0.10 0.50 -0.51 4.44 4.56 1pw1A1 PRO 153 HB2 0.02 0.04 -0.01 -0.04 2.28 2.29 1pw1A1 PRO 153 HB3 0.02 -0.07 0.08 -0.04 2.02 2.01 1pw1A1 PRO 153 HG2 0.02 -0.04 -0.00 -0.04 2.03 1.96 1pw1A1 PRO 153 HG3 0.02 0.09 0.10 -0.04 2.03 2.21 1pw1A1 PRO 153 HD2 0.02 0.09 0.20 -0.04 3.68 3.94 1pw1A1 PRO 153 HD3 0.02 0.13 0.23 -0.04 3.65 3.99 1pw1A1 GLY 154 H 0.04 0.78 0.36 -0.55 8.43 9.07 1pw1A1 GLY 154 HA2 0.05 -0.03 0.35 -0.51 4.01 3.87 1pw1A1 GLY 154 HA3 0.04 0.08 0.53 -0.51 4.01 4.15 1pw1A1 ALA 155 H 0.04 0.39 -0.30 -0.55 8.40 7.98 1pw1A1 ALA 155 HA 0.04 0.04 0.05 -0.75 4.34 3.73 1pw1A1 ALA 155 HB3 0.04 -0.04 -0.00 -0.04 1.41 1.37 1pw1A1 ALA 156 H 0.06 0.20 0.02 -0.55 8.40 8.15 1pw1A1 ALA 156 HA 0.10 0.14 0.73 -0.75 4.34 4.55 1pw1A1 ALA 156 HB3 0.07 0.01 -0.12 -0.04 1.41 1.33 1pw1A1 TYR 157 H 0.23 0.17 0.15 -0.55 8.29 8.30 1pw1A1 TYR 157 HA 0.10 0.28 0.74 -0.75 4.56 4.93 1pw1A1 TYR 157 HB2 0.12 0.06 0.08 -0.04 3.06 3.28 1pw1A1 TYR 157 HB3 0.08 0.04 0.24 -0.04 2.98 3.29 1pw1A1 TYR 157 HD2 0.10 0.13 -0.02 -0.04 7.15 7.32 1pw1A1 TYR 157 HE2 -0.19 -0.03 -0.06 -0.04 6.85 6.53 1pw1A1 SER 158 H -0.26 0.77 0.24 -0.55 8.46 8.66 1pw1A1 SER 158 HA -0.21 0.08 0.58 -0.75 4.49 4.19 1pw1A1 SER 158 HB2 -0.04 0.08 -0.12 -0.04 3.95 3.83 1pw1A1 SER 158 HB3 -0.07 -0.12 0.02 -0.04 3.93 3.71 1pw1A1 TYR 159 H -0.36 0.14 0.07 -0.55 8.29 7.59 1pw1A1 TYR 159 HA -0.98 0.05 0.45 -0.75 4.56 3.32 1pw1A1 TYR 159 HB2 -0.38 0.07 0.09 -0.04 3.06 2.79 1pw1A1 TYR 159 HB3 -0.25 -0.01 0.10 -0.04 2.98 2.78 1pw1A1 TYR 159 HD2 -0.41 0.02 -0.13 -0.04 7.15 6.59 1pw1A1 TYR 159 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.76 1pw1A1 SER 160 H -0.74 0.24 0.23 -0.55 8.46 7.64 1pw1A1 SER 160 HA -0.29 0.02 0.60 -0.75 4.49 4.07 1pw1A1 SER 160 HB2 -0.14 0.30 -0.26 -0.04 3.95 3.80 1pw1A1 SER 160 HB3 -0.06 -0.09 0.09 -0.04 3.93 3.83 1pw1A1 ASN 161 H -0.17 0.17 0.14 -0.55 8.53 8.13 1pw1A1 ASN 161 HA 0.05 0.14 0.52 -0.75 4.76 4.71 1pw1A1 ASN 161 HB2 -0.25 -0.10 0.14 -0.04 2.88 2.63 1pw1A1 ASN 161 HB3 0.18 0.09 0.04 -0.04 2.79 3.06 1pw1A1 ASN 161 HD21 0.39 0.08 0.00 -0.04 7.03 7.46 1pw1A1 ASN 161 HD22 0.07 -0.11 0.04 -0.04 7.74 7.70 1pw1A1 THR 162 H -0.02 0.08 -0.20 -0.55 8.28 7.59 1pw1A1 THR 162 HA 0.33 0.05 0.35 -0.75 4.39 4.37 1pw1A1 THR 162 HB 0.07 0.05 -0.08 -0.04 4.32 4.32 1pw1A1 THR 162 HG23 0.13 0.02 -0.01 -0.04 1.22 1.31 1pw1A1 ASN 163 H 0.05 0.34 -0.32 -0.55 8.53 8.05 1pw1A1 ASN 163 HA -0.03 -0.01 0.43 -0.75 4.76 4.40 1pw1A1 ASN 163 HB2 0.06 0.13 0.22 -0.04 2.88 3.26 1pw1A1 ASN 163 HB3 -0.14 0.31 0.13 -0.04 2.79 3.05 1pw1A1 ASN 163 HD21 -0.00 -0.13 0.05 -0.04 7.03 6.90 1pw1A1 ASN 163 HD22 -0.03 -0.01 0.08 -0.04 7.74 7.74 1pw1A1 PHE 164 H 0.30 0.32 -0.10 -0.55 8.34 8.31 1pw1A1 PHE 164 HA 0.04 0.09 0.83 -0.75 4.62 4.82 1pw1A1 PHE 164 HB2 0.10 0.01 0.16 -0.04 3.15 3.39 1pw1A1 PHE 164 HB3 0.11 0.08 0.02 -0.04 3.06 3.23 1pw1A1 PHE 164 HD2 0.00 -0.03 0.00 -0.04 7.28 7.22 1pw1A1 PHE 164 HE2 -0.06 0.09 0.03 -0.04 7.38 7.40 1pw1A1 PHE 164 HZ 0.13 0.08 0.08 -0.04 7.32 7.57 1pw1A1 VAL 165 H 0.21 0.43 -0.10 -0.55 8.24 8.23 1pw1A1 VAL 165 HA 0.32 -0.01 0.65 -0.75 4.13 4.34 1pw1A1 VAL 165 HB 0.18 0.14 0.16 -0.04 2.12 2.56 1pw1A1 VAL 165 HG13 0.20 -0.02 -0.07 -0.04 0.97 1.03 1pw1A1 VAL 165 HG23 0.22 0.03 -0.06 -0.04 0.95 1.11 1pw1A1 VAL 166 H 0.05 0.62 -0.03 -0.55 8.24 8.32 1pw1A1 VAL 166 HA -0.02 -0.00 0.44 -0.75 4.13 3.79 1pw1A1 VAL 166 HB -0.08 0.24 0.17 -0.04 2.12 2.41 1pw1A1 VAL 166 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.76 1pw1A1 VAL 166 HG23 0.01 0.03 0.02 -0.04 0.95 0.97 1pw1A1 ALA 167 H -0.17 0.33 -0.26 -0.55 8.40 7.76 1pw1A1 ALA 167 HA -0.21 0.04 0.34 -0.75 4.34 3.76 1pw1A1 ALA 167 HB3 -0.35 0.07 0.06 -0.04 1.41 1.15 1pw1A1 GLY 168 H 0.00 0.39 -0.26 -0.55 8.43 8.02 1pw1A1 GLY 168 HA2 -0.15 0.02 0.48 -0.51 4.01 3.85 1pw1A1 GLY 168 HA3 -0.16 -0.05 0.36 -0.51 4.01 3.65 1pw1A1 MET 169 H -0.31 0.55 -0.11 -0.55 8.47 8.05 1pw1A1 MET 169 HA -0.46 -0.04 0.47 -0.75 4.52 3.73 1pw1A1 MET 169 HB2 -0.12 0.16 0.15 -0.04 2.15 2.30 1pw1A1 MET 169 HB3 -0.12 0.01 -0.01 -0.04 2.03 1.87 1pw1A1 MET 169 HG2 -0.20 -0.10 0.03 -0.04 2.63 2.32 1pw1A1 MET 169 HG3 -0.19 0.13 0.04 -0.04 2.56 2.50 1pw1A1 MET 169 HE3 0.03 0.01 -0.06 -0.04 2.10 2.04 1pw1A1 LEU 170 H -0.17 0.59 -0.16 -0.55 8.37 8.09 1pw1A1 LEU 170 HA -0.12 0.05 0.38 -0.75 4.35 3.90 1pw1A1 LEU 170 HB2 -0.16 0.13 0.16 -0.04 1.64 1.73 1pw1A1 LEU 170 HB3 -0.19 -0.01 -0.02 -0.04 1.64 1.37 1pw1A1 LEU 170 HG -0.10 0.07 -0.01 -0.04 1.64 1.56 1pw1A1 LEU 170 HD13 -0.14 -0.03 -0.07 -0.04 0.93 0.65 1pw1A1 LEU 170 HD23 -0.08 0.00 -0.03 -0.04 0.89 0.74 1pw1A1 ILE 171 H -0.18 0.49 -0.09 -0.55 8.25 7.92 1pw1A1 ILE 171 HA -0.15 0.04 0.34 -0.75 4.18 3.66 1pw1A1 ILE 171 HB -0.21 0.03 0.20 -0.04 1.89 1.88 1pw1A1 ILE 171 HG12 -0.11 -0.01 -0.04 -0.04 1.49 1.28 1pw1A1 ILE 171 HG13 -0.13 0.16 0.09 -0.04 1.21 1.29 1pw1A1 ILE 171 HG23 -0.21 -0.01 -0.18 -0.04 0.93 0.49 1pw1A1 ILE 171 HD13 -0.09 -0.01 0.01 -0.04 0.88 0.76 1pw1A1 GLU 172 H -0.22 0.53 -0.09 -0.55 8.60 8.27 1pw1A1 GLU 172 HA -0.13 0.22 0.44 -0.75 4.29 4.08 1pw1A1 GLU 172 HB2 -0.20 0.03 0.14 -0.04 2.09 2.02 1pw1A1 GLU 172 HB3 -0.10 -0.03 0.01 -0.04 1.99 1.83 1pw1A1 GLU 172 HG2 -0.14 0.09 0.11 -0.04 2.34 2.36 1pw1A1 GLU 172 HG3 -0.25 0.17 0.12 -0.04 2.34 2.34 1pw1A1 LYS 173 H -0.14 0.56 -0.10 -0.55 8.42 8.19 1pw1A1 LYS 173 HA -0.07 -0.01 0.47 -0.75 4.32 3.95 1pw1A1 LYS 173 HB2 -0.07 -0.07 0.13 -0.04 1.87 1.82 1pw1A1 LYS 173 HB3 -0.08 0.04 0.17 -0.04 1.79 1.88 1pw1A1 LYS 173 HG2 -0.00 0.18 0.05 -0.04 1.46 1.65 1pw1A1 LYS 173 HG3 -0.02 0.02 -0.18 -0.04 1.46 1.24 1pw1A1 LYS 173 HD2 -0.03 -0.03 0.12 -0.04 1.69 1.71 1pw1A1 LYS 173 HD3 -0.03 -0.09 0.07 -0.04 1.68 1.59 1pw1A1 LYS 173 HE2 -0.01 -0.08 0.05 -0.04 2.99 2.90 1pw1A1 LYS 173 HE3 0.00 0.13 0.09 -0.04 2.99 3.17 1pw1A1 LEU 174 H -0.13 0.59 -0.07 -0.55 8.37 8.22 1pw1A1 LEU 174 HA -0.08 0.09 0.36 -0.75 4.35 3.97 1pw1A1 LEU 174 HB2 -0.15 0.01 0.06 -0.04 1.64 1.53 1pw1A1 LEU 174 HB3 -0.12 -0.01 0.06 -0.04 1.64 1.53 1pw1A1 LEU 174 HG -0.15 0.03 0.10 -0.04 1.64 1.58 1pw1A1 LEU 174 HD13 -0.41 -0.00 -0.05 -0.04 0.93 0.43 1pw1A1 LEU 174 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.84 1pw1A1 THR 175 H -0.15 0.32 -0.22 -0.55 8.28 7.69 1pw1A1 THR 175 HA -0.19 0.19 0.79 -0.75 4.39 4.43 1pw1A1 THR 175 HB -0.22 -0.06 0.06 -0.04 4.32 4.05 1pw1A1 THR 175 HG23 -0.11 0.00 -0.03 -0.04 1.22 1.05 1pw1A1 GLY 176 H -0.16 0.42 -0.12 -0.55 8.43 8.02 1pw1A1 GLY 176 HA2 -0.11 0.02 0.36 -0.51 4.01 3.77 1pw1A1 GLY 176 HA3 -0.20 0.05 0.59 -0.51 4.01 3.94 1pw1A1 HIS 177 H -0.16 0.12 -0.21 -0.55 8.41 7.61 1pw1A1 HIS 177 HA -0.05 0.19 0.93 -0.75 4.63 4.95 1pw1A1 HIS 177 HB2 -0.10 -0.01 -0.11 -0.04 3.26 3.01 1pw1A1 HIS 177 HB3 -0.07 -0.14 0.06 -0.04 3.20 3.00 1pw1A1 HIS 177 HD2 -0.03 0.12 -0.15 -0.04 6.97 6.86 1pw1A1 HIS 177 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.63 1pw1A1 SER 178 H 0.05 0.12 0.14 -0.55 8.46 8.22 1pw1A1 SER 178 HA -0.02 0.16 0.66 -0.75 4.49 4.54 1pw1A1 SER 178 HB2 0.03 -0.04 0.14 -0.04 3.95 4.05 1pw1A1 SER 178 HB3 0.03 0.15 0.14 -0.04 3.93 4.21 1pw1A1 VAL 179 H -0.12 0.17 0.16 -0.55 8.24 7.91 1pw1A1 VAL 179 HA -0.46 0.16 0.41 -0.75 4.13 3.48 1pw1A1 VAL 179 HB -1.11 0.03 0.06 -0.04 2.12 1.07 1pw1A1 VAL 179 HG13 -0.25 0.01 0.11 -0.04 0.97 0.80 1pw1A1 VAL 179 HG23 -0.41 -0.01 0.01 -0.04 0.95 0.50 1pw1A1 ALA 180 H -0.13 0.10 -0.16 -0.55 8.40 7.67 1pw1A1 ALA 180 HA -0.08 0.06 0.36 -0.75 4.34 3.93 1pw1A1 ALA 180 HB3 0.20 0.04 0.05 -0.04 1.41 1.65 1pw1A1 THR 181 H -0.08 0.05 -0.26 -0.55 8.28 7.44 1pw1A1 THR 181 HA -0.08 0.08 0.52 -0.75 4.39 4.14 1pw1A1 THR 181 HB -0.09 0.08 0.11 -0.04 4.32 4.38 1pw1A1 THR 181 HG23 -0.26 0.03 -0.10 -0.04 1.22 0.84 1pw1A1 GLU 182 H -0.21 0.42 -0.21 -0.55 8.60 8.06 1pw1A1 GLU 182 HA -0.10 0.08 0.37 -0.75 4.29 3.89 1pw1A1 GLU 182 HB2 -0.33 -0.00 0.08 -0.04 2.09 1.79 1pw1A1 GLU 182 HB3 -0.15 0.01 -0.03 -0.04 1.99 1.78 1pw1A1 GLU 182 HG2 -0.05 0.03 -0.12 -0.04 2.34 2.17 1pw1A1 GLU 182 HG3 -0.11 0.03 -0.13 -0.04 2.34 2.09 1pw1A1 TYR 183 H -0.48 0.67 -0.03 -0.55 8.29 7.90 1pw1A1 TYR 183 HA -0.36 0.06 0.44 -0.75 4.56 3.94 1pw1A1 TYR 183 HB2 -0.67 0.08 0.10 -0.04 3.06 2.53 1pw1A1 TYR 183 HB3 -1.54 -0.06 -0.07 -0.04 2.98 1.28 1pw1A1 TYR 183 HD2 -0.29 0.01 -0.11 -0.04 7.15 6.72 1pw1A1 TYR 183 HE2 -0.58 -0.03 -0.25 -0.04 6.85 5.94 1pw1A1 GLN 184 H -0.27 0.59 -0.21 -0.55 8.47 8.04 1pw1A1 GLN 184 HA -0.23 -0.08 0.46 -0.75 4.36 3.77 1pw1A1 GLN 184 HB2 -0.02 0.05 0.15 -0.04 2.15 2.29 1pw1A1 GLN 184 HB3 -0.07 0.11 0.17 -0.04 2.02 2.19 1pw1A1 GLN 184 HG2 0.03 -0.00 -0.02 -0.04 2.40 2.37 1pw1A1 GLN 184 HG3 0.02 -0.01 -0.14 -0.04 2.39 2.22 1pw1A1 GLN 184 HE21 0.11 0.08 -0.10 -0.04 6.97 7.02 1pw1A1 GLN 184 HE22 0.08 -0.03 -0.04 -0.04 7.69 7.65 1pw1A1 ASN 185 H -0.11 0.59 -0.07 -0.55 8.53 8.38 1pw1A1 ASN 185 HA -0.03 0.04 0.36 -0.75 4.76 4.37 1pw1A1 ASN 185 HB2 -0.06 0.05 0.12 -0.04 2.88 2.94 1pw1A1 ASN 185 HB3 -0.04 -0.00 0.02 -0.04 2.79 2.73 1pw1A1 ASN 185 HD21 -0.14 -0.07 -0.01 -0.04 7.03 6.77 1pw1A1 ASN 185 HD22 -0.11 0.00 -0.05 -0.04 7.74 7.55 1pw1A1 ARG 186 H -0.08 0.48 -0.14 -0.55 8.46 8.17 1pw1A1 ARG 186 HA -0.00 0.14 0.58 -0.75 4.34 4.30 1pw1A1 ARG 186 HB2 -0.02 0.08 0.05 -0.04 1.90 1.98 1pw1A1 ARG 186 HB3 0.01 -0.00 0.03 -0.04 1.80 1.80 1pw1A1 ARG 186 HG2 -0.01 0.02 -0.04 -0.04 1.67 1.59 1pw1A1 ARG 186 HG3 -0.03 -0.06 -0.00 -0.04 1.67 1.53 1pw1A1 ARG 186 HD2 -0.04 -0.07 -0.02 -0.04 3.22 3.05 1pw1A1 ARG 186 HD3 -0.02 0.02 0.01 -0.04 3.22 3.20 1pw1A1 ILE 187 H -0.05 0.24 -0.20 -0.55 8.25 7.69 1pw1A1 ILE 187 HA 0.12 0.23 0.93 -0.75 4.18 4.71 1pw1A1 ILE 187 HB 0.07 0.00 0.12 -0.04 1.89 2.05 1pw1A1 ILE 187 HG12 0.15 0.13 -0.16 -0.04 1.49 1.57 1pw1A1 ILE 187 HG13 0.08 -0.08 -0.43 -0.04 1.21 0.73 1pw1A1 ILE 187 HG23 0.33 -0.02 -0.13 -0.04 0.93 1.07 1pw1A1 ILE 187 HD13 0.21 -0.04 -0.01 -0.04 0.88 0.99 1pw1A1 PHE 188 H -0.07 0.54 0.24 -0.55 8.34 8.49 1pw1A1 PHE 188 HA -0.01 -0.03 0.19 -0.75 4.62 4.02 1pw1A1 PHE 188 HB2 -0.04 -0.01 0.15 -0.04 3.15 3.21 1pw1A1 PHE 188 HB3 -0.11 0.08 0.01 -0.04 3.06 2.99 1pw1A1 PHE 188 HD2 -0.05 0.00 -0.10 -0.04 7.28 7.09 1pw1A1 PHE 188 HE2 -0.40 -0.08 -0.15 -0.04 7.38 6.71 1pw1A1 PHE 188 HZ -0.47 -0.05 -0.22 -0.04 7.32 6.53 1pw1A1 THR 189 H 0.09 0.67 0.09 -0.55 8.28 8.58 1pw1A1 THR 189 HA 0.05 -0.01 0.54 -0.75 4.39 4.22 1pw1A1 THR 189 HB 0.02 0.20 0.12 -0.04 4.32 4.62 1pw1A1 THR 189 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.07 1pw1A1 PRO 190 HA 0.03 0.03 0.36 -0.51 4.44 4.34 1pw1A1 PRO 190 HB2 0.04 0.07 -0.15 -0.04 2.28 2.21 1pw1A1 PRO 190 HB3 0.02 -0.01 0.02 -0.04 2.02 2.01 1pw1A1 PRO 190 HG2 0.03 0.18 -0.42 -0.04 2.03 1.78 1pw1A1 PRO 190 HG3 0.02 0.08 -0.01 -0.04 2.03 2.07 1pw1A1 PRO 190 HD2 0.05 -0.11 -0.64 -0.04 3.68 2.95 1pw1A1 PRO 190 HD3 0.02 0.18 -0.05 -0.04 3.65 3.76 1pw1A1 LEU 191 H 0.08 0.45 -0.40 -0.55 8.37 7.96 1pw1A1 LEU 191 HA 0.04 0.15 0.67 -0.75 4.35 4.46 1pw1A1 LEU 191 HB2 0.12 0.03 -0.03 -0.04 1.64 1.73 1pw1A1 LEU 191 HB3 0.08 -0.09 0.02 -0.04 1.64 1.60 1pw1A1 LEU 191 HG 0.09 0.09 -0.07 -0.04 1.64 1.71 1pw1A1 LEU 191 HD13 0.15 -0.03 -0.09 -0.04 0.93 0.92 1pw1A1 LEU 191 HD23 0.03 0.02 -0.11 -0.04 0.89 0.78 1pw1A1 ASN 192 H 0.04 0.45 -0.42 -0.55 8.53 8.05 1pw1A1 ASN 192 HA 0.01 0.05 0.32 -0.75 4.76 4.38 1pw1A1 ASN 192 HB2 0.02 0.06 -0.12 -0.04 2.88 2.80 1pw1A1 ASN 192 HB3 0.01 0.08 0.14 -0.04 2.79 2.98 1pw1A1 ASN 192 HD21 0.01 -0.05 0.03 -0.04 7.03 6.97 1pw1A1 ASN 192 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 1pw1A1 LEU 193 H 0.02 0.65 -0.03 -0.55 8.37 8.45 1pw1A1 LEU 193 HA -0.06 0.03 0.49 -0.75 4.35 4.06 1pw1A1 LEU 193 HB2 -0.15 0.01 0.18 -0.04 1.64 1.63 1pw1A1 LEU 193 HB3 -0.20 -0.15 0.05 -0.04 1.64 1.30 1pw1A1 LEU 193 HG 0.10 0.12 -0.14 -0.04 1.64 1.67 1pw1A1 LEU 193 HD13 0.17 -0.03 -0.13 -0.04 0.93 0.90 1pw1A1 LEU 193 HD23 0.06 0.03 -0.16 -0.04 0.89 0.78 1pw1A1 THR 194 H -0.07 0.39 0.12 -0.55 8.28 8.16 1pw1A1 THR 194 HA -0.16 0.11 0.14 -0.75 4.39 3.73 1pw1A1 THR 194 HB -0.02 -0.01 0.08 -0.04 4.32 4.32 1pw1A1 THR 194 HG23 -0.02 0.07 -0.02 -0.04 1.22 1.21 1pw1A1 ASP 195 H -0.17 -0.01 -0.43 -0.55 8.40 7.24 1pw1A1 ASP 195 HA 0.03 0.25 0.70 -0.75 4.63 4.86 1pw1A1 ASP 195 HB2 -0.09 -0.15 -0.10 -0.04 2.71 2.33 1pw1A1 ASP 195 HB3 -0.02 0.04 -0.05 -0.04 2.70 2.63 1pw1A1 THR 196 H -0.66 0.51 -0.23 -0.55 8.28 7.35 1pw1A1 THR 196 HA -0.48 0.36 0.92 -0.75 4.39 4.43 1pw1A1 THR 196 HB -0.92 0.11 0.09 -0.04 4.32 3.56 1pw1A1 THR 196 HG23 -1.17 0.00 -0.09 -0.04 1.22 -0.08 1pw1A1 PHE 197 H -0.33 0.62 0.37 -0.55 8.34 8.46 1pw1A1 PHE 197 HA -0.09 0.17 0.86 -0.75 4.62 4.80 1pw1A1 PHE 197 HB2 -0.14 -0.02 -0.08 -0.04 3.15 2.86 1pw1A1 PHE 197 HB3 -0.05 -0.03 -0.11 -0.04 3.06 2.83 1pw1A1 PHE 197 HD2 -0.10 0.00 -0.23 -0.04 7.28 6.90 1pw1A1 PHE 197 HE2 -0.06 -0.00 -0.17 -0.04 7.38 7.11 1pw1A1 PHE 197 HZ -0.05 0.04 -0.09 -0.04 7.32 7.18 1pw1A1 TYR 198 H 0.38 0.30 0.04 -0.55 8.29 8.46 1pw1A1 TYR 198 HA 0.07 0.15 0.62 -0.75 4.56 4.65 1pw1A1 TYR 198 HB2 0.24 0.05 -0.06 -0.04 3.06 3.25 1pw1A1 TYR 198 HB3 0.28 -0.01 0.15 -0.04 2.98 3.37 1pw1A1 TYR 198 HD2 0.09 0.03 -0.14 -0.04 7.15 7.08 1pw1A1 TYR 198 HE2 0.10 0.03 -0.12 -0.04 6.85 6.82 1pw1A1 VAL 199 H -0.17 0.24 0.08 -0.55 8.24 7.84 1pw1A1 VAL 199 HA 0.06 0.20 0.83 -0.75 4.13 4.46 1pw1A1 VAL 199 HB -0.05 -0.04 0.12 -0.04 2.12 2.11 1pw1A1 VAL 199 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 1pw1A1 VAL 199 HG23 -0.12 0.08 -0.11 -0.04 0.95 0.76 1pw1A1 HIS 200 H -0.36 -0.04 -0.01 -0.55 8.41 7.45 1pw1A1 HIS 200 HA -0.16 0.20 0.38 -0.75 4.63 4.29 1pw1A1 HIS 200 HB2 -0.44 0.06 0.12 -0.04 3.26 2.97 1pw1A1 HIS 200 HB3 -0.31 -0.11 0.06 -0.04 3.20 2.79 1pw1A1 HIS 200 HD2 -0.10 0.22 -0.15 -0.04 6.97 6.89 1pw1A1 HIS 200 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.71 1pw1A1 PRO 201 HA -0.48 0.12 0.35 -0.51 4.44 3.92 1pw1A1 PRO 201 HB2 -0.25 0.03 0.12 -0.04 2.28 2.14 1pw1A1 PRO 201 HB3 -0.70 -0.04 0.10 -0.04 2.02 1.34 1pw1A1 PRO 201 HG2 -0.17 0.04 -0.05 -0.04 2.03 1.81 1pw1A1 PRO 201 HG3 -0.21 0.00 0.06 -0.04 2.03 1.84 1pw1A1 PRO 201 HD2 -0.14 0.11 0.24 -0.04 3.68 3.85 1pw1A1 PRO 201 HD3 -0.27 0.04 0.27 -0.04 3.65 3.66 1pw1A1 ASP 202 H -0.12 0.58 0.15 -0.55 8.40 8.46 1pw1A1 ASP 202 HA -0.08 -0.02 0.47 -0.75 4.63 4.24 1pw1A1 ASP 202 HB2 -0.07 0.05 0.14 -0.04 2.71 2.79 1pw1A1 ASP 202 HB3 -0.09 0.04 0.03 -0.04 2.70 2.64 1pw1A1 THR 203 H -0.06 0.04 0.14 -0.55 8.28 7.85 1pw1A1 THR 203 HA -0.04 0.41 0.48 -0.75 4.39 4.49 1pw1A1 THR 203 HB -0.01 -0.08 -0.15 -0.04 4.32 4.04 1pw1A1 THR 203 HG23 -0.02 -0.01 -0.26 -0.04 1.22 0.89 1pw1A1 VAL 204 H -0.08 -0.02 -0.09 -0.55 8.24 7.50 1pw1A1 VAL 204 HA -0.09 0.07 0.48 -0.75 4.13 3.83 1pw1A1 VAL 204 HB -0.09 -0.03 -0.01 -0.04 2.12 1.95 1pw1A1 VAL 204 HG13 -0.08 0.00 -0.30 -0.04 0.97 0.55 1pw1A1 VAL 204 HG23 -0.04 -0.02 -0.04 -0.04 0.95 0.81 1pw1A1 ILE 205 H -0.29 0.13 0.07 -0.55 8.25 7.60 1pw1A1 ILE 205 HA -0.27 0.18 0.74 -0.75 4.18 4.07 1pw1A1 ILE 205 HB -1.09 -0.04 0.03 -0.04 1.89 0.74 1pw1A1 ILE 205 HG12 -0.23 0.02 -0.13 -0.04 1.49 1.11 1pw1A1 ILE 205 HG13 -0.27 0.01 -0.10 -0.04 1.21 0.82 1pw1A1 ILE 205 HG23 -0.22 0.04 -0.27 -0.04 0.93 0.44 1pw1A1 ILE 205 HD13 -0.16 -0.00 -0.06 -0.04 0.88 0.62 1pw1A1 PRO 206 HA -0.19 -0.04 0.31 -0.51 4.44 4.01 1pw1A1 PRO 206 HB2 -0.80 0.05 -0.14 -0.04 2.28 1.35 1pw1A1 PRO 206 HB3 -0.43 -0.01 -0.02 -0.04 2.02 1.51 1pw1A1 PRO 206 HG2 -1.71 0.02 -0.06 -0.04 2.03 0.23 1pw1A1 PRO 206 HG3 -0.54 0.02 -0.05 -0.04 2.03 1.42 1pw1A1 PRO 206 HD2 -0.46 0.07 0.06 -0.04 3.68 3.32 1pw1A1 PRO 206 HD3 -0.33 0.29 0.11 -0.04 3.65 3.67 1pw1A1 GLY 207 H -0.04 0.02 0.11 -0.55 8.43 7.97 1pw1A1 GLY 207 HA2 0.02 -0.04 0.32 -0.51 4.01 3.80 1pw1A1 GLY 207 HA3 0.02 0.11 0.39 -0.51 4.01 4.02 1pw1A1 THR 208 H 0.05 0.07 0.12 -0.55 8.28 7.96 1pw1A1 THR 208 HA -0.03 0.02 0.44 -0.75 4.39 4.07 1pw1A1 THR 208 HB 0.04 0.00 0.10 -0.04 4.32 4.42 1pw1A1 THR 208 HG23 -0.00 -0.00 -0.11 -0.04 1.22 1.06 1pw1A1 HIS 209 H -0.28 0.18 0.20 -0.55 8.41 7.97 1pw1A1 HIS 209 HA 0.08 0.02 0.99 -0.75 4.63 4.96 1pw1A1 HIS 209 HB2 0.08 0.20 -0.04 -0.04 3.26 3.47 1pw1A1 HIS 209 HB3 0.01 0.05 -0.32 -0.04 3.20 2.90 1pw1A1 HIS 209 HD2 0.08 0.11 -0.40 -0.04 6.97 6.71 1pw1A1 HIS 209 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.63 1pw1A1 ALA 210 H 0.27 0.53 0.13 -0.55 8.40 8.78 1pw1A1 ALA 210 HA 0.12 -0.02 0.84 -0.75 4.34 4.52 1pw1A1 ALA 210 HB3 0.23 0.01 0.07 -0.04 1.41 1.68 1pw1A1 ASN 211 H 0.10 0.42 0.26 -0.55 8.53 8.75 1pw1A1 ASN 211 HA 0.12 0.05 0.77 -0.75 4.76 4.95 1pw1A1 ASN 211 HB2 0.05 0.21 0.33 -0.04 2.88 3.43 1pw1A1 ASN 211 HB3 -0.44 -0.06 0.12 -0.04 2.79 2.37 1pw1A1 ASN 211 HD21 0.05 0.02 0.05 -0.04 7.03 7.10 1pw1A1 ASN 211 HD22 -0.00 -0.05 0.09 -0.04 7.74 7.73 1pw1A1 GLY 212 H -0.32 -0.00 0.20 -0.55 8.43 7.76 1pw1A1 GLY 212 HA2 -0.82 0.39 0.89 -0.51 4.01 3.95 1pw1A1 GLY 212 HA3 -0.99 0.05 0.23 -0.51 4.01 2.78 1pw1A1 TYR 213 H -0.29 0.57 0.22 -0.55 8.29 8.25 1pw1A1 TYR 213 HA -0.16 0.24 1.01 -0.75 4.56 4.89 1pw1A1 TYR 213 HB2 -0.14 0.19 0.29 -0.04 3.06 3.36 1pw1A1 TYR 213 HB3 -0.11 -0.03 -0.00 -0.04 2.98 2.81 1pw1A1 TYR 213 HD2 -0.09 0.14 -0.13 -0.04 7.15 7.03 1pw1A1 TYR 213 HE2 -0.03 0.09 -0.09 -0.04 6.85 6.78 1pw1A1 LEU 214 H -0.16 0.70 0.27 -0.55 8.37 8.63 1pw1A1 LEU 214 HA -0.21 -0.13 0.59 -0.75 4.35 3.85 1pw1A1 LEU 214 HB2 -0.43 -0.04 -0.06 -0.04 1.64 1.06 1pw1A1 LEU 214 HB3 -0.23 0.03 0.09 -0.04 1.64 1.48 1pw1A1 LEU 214 HG -0.15 0.11 -0.34 -0.04 1.64 1.22 1pw1A1 LEU 214 HD13 -0.25 -0.04 -0.09 -0.04 0.93 0.50 1pw1A1 LEU 214 HD23 -0.35 0.01 -0.13 -0.04 0.89 0.38 1pw1A1 THR 215 H -0.11 0.30 0.24 -0.55 8.28 8.15 1pw1A1 THR 215 HA -0.04 0.14 0.65 -0.75 4.39 4.39 1pw1A1 THR 215 HB -0.04 0.10 0.18 -0.04 4.32 4.52 1pw1A1 THR 215 HG23 -0.01 0.04 0.01 -0.04 1.22 1.21 1pw1A1 PRO 216 HA -0.01 -0.07 0.55 -0.51 4.44 4.40 1pw1A1 PRO 216 HB2 0.00 -0.16 0.09 -0.04 2.28 2.18 1pw1A1 PRO 216 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 1pw1A1 PRO 216 HG2 -0.01 0.11 0.03 -0.04 2.03 2.12 1pw1A1 PRO 216 HG3 -0.00 0.08 -0.20 -0.04 2.03 1.87 1pw1A1 PRO 216 HD2 -0.02 0.12 0.13 -0.04 3.68 3.87 1pw1A1 PRO 216 HD3 -0.01 0.26 0.11 -0.04 3.65 3.96 1pw1A1 ASP 217 H 0.00 -0.01 0.21 -0.55 8.40 8.05 1pw1A1 ASP 217 HA 0.00 0.15 0.50 -0.75 4.63 4.53 1pw1A1 ASP 217 HB2 0.01 -0.05 0.17 -0.04 2.71 2.79 1pw1A1 ASP 217 HB3 0.01 0.06 0.12 -0.04 2.70 2.85 1pw1A1 GLU 218 H 0.00 -0.02 -0.21 -0.55 8.60 7.83 1pw1A1 GLU 218 HA 0.00 0.07 0.62 -0.75 4.29 4.23 1pw1A1 GLU 218 HB2 0.00 -0.05 0.08 -0.04 2.09 2.08 1pw1A1 GLU 218 HB3 0.00 0.12 0.01 -0.04 1.99 2.07 1pw1A1 GLU 218 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1pw1A1 GLU 218 HG3 0.01 0.04 0.01 -0.04 2.34 2.35 1pw1A1 ALA 219 H 0.00 0.10 0.20 -0.55 8.40 8.16 1pw1A1 ALA 219 HA -0.00 0.06 0.42 -0.75 4.34 4.06 1pw1A1 ALA 219 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 1pw1A1 GLY 220 H -0.01 0.15 0.21 -0.55 8.43 8.23 1pw1A1 GLY 220 HA2 -0.01 0.03 0.33 -0.51 4.01 3.85 1pw1A1 GLY 220 HA3 -0.01 0.04 0.38 -0.51 4.01 3.91 1pw1A1 GLY 221 H -0.01 0.45 -0.32 -0.55 8.43 8.00 1pw1A1 GLY 221 HA2 -0.00 -0.00 0.41 -0.51 4.01 3.90 1pw1A1 GLY 221 HA3 -0.00 -0.02 0.27 -0.51 4.01 3.74 1pw1A1 ALA 222 H -0.00 0.04 0.17 -0.55 8.40 8.06 1pw1A1 ALA 222 HA -0.01 0.05 0.43 -0.75 4.34 4.05 1pw1A1 ALA 222 HB3 0.00 0.00 0.11 -0.04 1.41 1.48 1pw1A1 LEU 223 H -0.02 0.07 0.19 -0.55 8.37 8.05 1pw1A1 LEU 223 HA 0.00 0.21 0.57 -0.75 4.35 4.38 1pw1A1 LEU 223 HB2 -0.03 -0.08 0.05 -0.04 1.64 1.54 1pw1A1 LEU 223 HB3 0.06 -0.03 -0.08 -0.04 1.64 1.55 1pw1A1 LEU 223 HG -0.05 -0.01 0.08 -0.04 1.64 1.62 1pw1A1 LEU 223 HD13 -0.11 0.01 0.01 -0.04 0.93 0.80 1pw1A1 LEU 223 HD23 -0.02 0.03 -0.09 -0.04 0.89 0.77 1pw1A1 VAL 224 H 0.01 0.55 0.27 -0.55 8.24 8.52 1pw1A1 VAL 224 HA 0.06 0.13 0.80 -0.75 4.13 4.36 1pw1A1 VAL 224 HB -0.04 -0.05 0.12 -0.04 2.12 2.11 1pw1A1 VAL 224 HG13 0.11 0.01 -0.18 -0.04 0.97 0.86 1pw1A1 VAL 224 HG23 0.04 0.03 -0.07 -0.04 0.95 0.91 1pw1A1 ASP 225 H 0.08 0.17 0.16 -0.55 8.40 8.26 1pw1A1 ASP 225 HA -0.25 0.22 0.79 -0.75 4.63 4.63 1pw1A1 ASP 225 HB2 0.10 0.01 0.17 -0.04 2.71 2.95 1pw1A1 ASP 225 HB3 0.04 0.02 0.23 -0.04 2.70 2.94 1pw1A1 SER 226 H -0.32 0.70 0.31 -0.55 8.46 8.59 1pw1A1 SER 226 HA 0.05 0.20 0.72 -0.75 4.49 4.71 1pw1A1 SER 226 HB2 -0.98 -0.02 -0.01 -0.04 3.95 2.90 1pw1A1 SER 226 HB3 -0.82 -0.05 -0.17 -0.04 3.93 2.85 1pw1A1 THR 227 H -0.10 0.08 -0.05 -0.55 8.28 7.65 1pw1A1 THR 227 HA 0.13 0.05 0.32 -0.75 4.39 4.14 1pw1A1 THR 227 HB 0.04 0.00 0.10 -0.04 4.32 4.42 1pw1A1 THR 227 HG23 0.15 0.05 -0.04 -0.04 1.22 1.34 1pw1A1 GLU 228 H 0.09 0.06 -0.19 -0.55 8.60 8.01 1pw1A1 GLU 228 HA 0.03 0.35 0.80 -0.75 4.29 4.72 1pw1A1 GLU 228 HB2 0.05 -0.07 0.11 -0.04 2.09 2.14 1pw1A1 GLU 228 HB3 0.02 -0.02 -0.03 -0.04 1.99 1.92 1pw1A1 GLU 228 HG2 -0.02 0.21 -0.04 -0.04 2.34 2.45 1pw1A1 GLU 228 HG3 0.04 -0.16 -0.10 -0.04 2.34 2.08 1pw1A1 GLN 229 H 0.06 0.46 0.29 -0.55 8.47 8.74 1pw1A1 GLN 229 HA 0.07 0.21 0.72 -0.75 4.36 4.60 1pw1A1 GLN 229 HB2 0.22 -0.09 0.24 -0.04 2.15 2.48 1pw1A1 GLN 229 HB3 0.34 0.10 -0.16 -0.04 2.02 2.26 1pw1A1 GLN 229 HG2 0.28 0.21 -0.12 -0.04 2.40 2.74 1pw1A1 GLN 229 HG3 0.19 -0.04 -0.25 -0.04 2.39 2.24 1pw1A1 GLN 229 HE21 0.56 -0.20 0.03 -0.04 6.97 7.31 1pw1A1 GLN 229 HE22 0.34 0.23 -0.02 -0.04 7.69 8.20 1pw1A1 THR 230 H 0.09 0.63 0.33 -0.55 8.28 8.78 1pw1A1 THR 230 HA -0.02 0.30 0.31 -0.75 4.39 4.23 1pw1A1 THR 230 HB -0.02 -0.11 0.11 -0.04 4.32 4.26 1pw1A1 THR 230 HG23 -0.03 0.11 -0.02 -0.04 1.22 1.23 1pw1A1 VAL 231 H 0.15 0.13 -0.11 -0.55 8.24 7.87 1pw1A1 VAL 231 HA -0.27 -0.01 0.23 -0.75 4.13 3.33 1pw1A1 VAL 231 HB -0.20 0.08 0.22 -0.04 2.12 2.17 1pw1A1 VAL 231 HG13 -0.50 -0.03 -0.05 -0.04 0.97 0.35 1pw1A1 VAL 231 HG23 -0.03 0.08 -0.25 -0.04 0.95 0.71 1pw1A1 SER 232 H 0.17 0.23 -0.24 -0.55 8.46 8.06 1pw1A1 SER 232 HA 0.03 0.06 0.36 -0.75 4.49 4.19 1pw1A1 SER 232 HB2 0.25 0.12 0.15 -0.04 3.95 4.43 1pw1A1 SER 232 HB3 0.37 0.19 0.07 -0.04 3.93 4.52 1pw1A1 TRP 233 H 0.25 0.09 -0.30 -0.55 7.97 7.46 1pw1A1 TRP 233 HA -0.13 0.12 0.46 -0.75 4.62 4.32 1pw1A1 TRP 233 HB2 0.16 -0.02 0.01 -0.04 3.23 3.34 1pw1A1 TRP 233 HB3 0.19 0.07 0.01 -0.04 3.23 3.46 1pw1A1 TRP 233 HD1 0.30 0.08 -0.06 -0.04 7.22 7.50 1pw1A1 TRP 233 HE1 0.24 0.03 -0.04 -0.04 10.20 10.40 1pw1A1 TRP 233 HE3 0.26 -0.03 -0.33 -0.04 7.59 7.45 1pw1A1 TRP 233 HZ2 0.05 -0.06 0.02 -0.04 7.44 7.40 1pw1A1 TRP 233 HZ3 0.19 -0.04 -0.09 -0.04 7.13 7.15 1pw1A1 TRP 233 HH2 0.08 0.10 0.03 -0.04 7.19 7.35 1pw1A1 ALA 234 H -0.58 0.35 -0.52 -0.55 8.40 7.10 1pw1A1 ALA 234 HA 0.01 0.19 0.85 -0.75 4.34 4.64 1pw1A1 ALA 234 HB3 -0.87 0.01 -0.20 -0.04 1.41 0.31 1pw1A1 GLN 235 H -0.32 0.58 0.16 -0.55 8.47 8.35 1pw1A1 GLN 235 HA -0.12 0.09 0.36 -0.75 4.36 3.94 1pw1A1 GLN 235 HB2 -0.29 0.09 -0.26 -0.04 2.15 1.65 1pw1A1 GLN 235 HB3 -0.17 -0.05 0.15 -0.04 2.02 1.91 1pw1A1 GLN 235 HG2 -1.10 0.01 0.05 -0.04 2.40 1.32 1pw1A1 GLN 235 HG3 -0.40 0.09 0.01 -0.04 2.39 2.05 1pw1A1 GLN 235 HE21 -0.22 0.11 -0.13 -0.04 6.97 6.69 1pw1A1 GLN 235 HE22 -0.14 0.42 0.05 -0.04 7.69 7.98 1pw1A1 SER 236 H 0.24 0.18 0.22 -0.55 8.46 8.56 1pw1A1 SER 236 HA 0.29 0.04 0.44 -0.75 4.49 4.50 1pw1A1 SER 236 HB2 0.22 0.06 0.15 -0.04 3.95 4.34 1pw1A1 SER 236 HB3 0.18 -0.05 0.18 -0.04 3.93 4.20 1pw1A1 ALA 237 H 0.14 0.58 -0.48 -0.55 8.40 8.10 1pw1A1 ALA 237 HA 0.19 0.16 0.77 -0.75 4.34 4.71 1pw1A1 ALA 237 HB3 0.20 -0.02 0.02 -0.04 1.41 1.57 1pw1A1 GLY 238 H 0.02 0.43 -0.34 -0.55 8.43 7.99 1pw1A1 GLY 238 HA2 -0.02 0.26 0.23 -0.51 4.01 3.97 1pw1A1 GLY 238 HA3 -0.13 -0.04 0.05 -0.51 4.01 3.39 1pw1A1 ALA 239 H 0.05 0.50 0.17 -0.55 8.40 8.57 1pw1A1 ALA 239 HA -0.18 0.21 0.63 -0.75 4.34 4.24 1pw1A1 ALA 239 HB3 -0.28 -0.00 0.16 -0.04 1.41 1.25 1pw1A1 VAL 240 H -0.06 0.03 -0.18 -0.55 8.24 7.48 1pw1A1 VAL 240 HA -0.06 0.19 0.65 -0.75 4.13 4.15 1pw1A1 VAL 240 HB -0.29 -0.09 -0.02 -0.04 2.12 1.68 1pw1A1 VAL 240 HG13 -0.67 0.01 -0.24 -0.04 0.97 0.03 1pw1A1 VAL 240 HG23 -0.42 -0.01 -0.04 -0.04 0.95 0.44 1pw1A1 ILE 241 H -0.16 0.67 0.43 -0.55 8.25 8.65 1pw1A1 ILE 241 HA -0.27 0.19 0.96 -0.75 4.18 4.30 1pw1A1 ILE 241 HB -0.02 -0.08 0.16 -0.04 1.89 1.90 1pw1A1 ILE 241 HG12 -0.20 0.00 -0.12 -0.04 1.49 1.14 1pw1A1 ILE 241 HG13 -0.17 0.01 -0.19 -0.04 1.21 0.82 1pw1A1 ILE 241 HG23 -0.10 0.04 -0.10 -0.04 0.93 0.72 1pw1A1 ILE 241 HD13 -0.16 -0.01 -0.06 -0.04 0.88 0.61 1pw1A1 SER 242 H -0.54 0.56 0.30 -0.55 8.46 8.23 1pw1A1 SER 242 HA -0.29 0.31 0.48 -0.75 4.49 4.23 1pw1A1 SER 242 HB2 -0.38 0.06 -0.35 -0.04 3.95 3.23 1pw1A1 SER 242 HB3 -0.36 0.00 -0.13 -0.04 3.93 3.40 1pw1A1 SER 243 H -0.18 0.11 0.10 -0.55 8.46 7.95 1pw1A1 SER 243 HA -0.03 0.35 0.72 -0.75 4.49 4.77 1pw1A1 SER 243 HB2 0.09 0.08 0.03 -0.04 3.95 4.11 1pw1A1 SER 243 HB3 0.00 0.20 -0.16 -0.04 3.93 3.93 1pw1A1 THR 244 H 0.30 0.40 0.09 -0.55 8.28 8.52 1pw1A1 THR 244 HA 0.29 0.06 0.36 -0.75 4.39 4.34 1pw1A1 THR 244 HB 0.16 0.01 0.09 -0.04 4.32 4.54 1pw1A1 THR 244 HG23 0.20 0.01 -0.09 -0.04 1.22 1.31 1pw1A1 GLN 245 H 0.11 0.17 -0.12 -0.55 8.47 8.08 1pw1A1 GLN 245 HA 0.09 0.12 0.38 -0.75 4.36 4.20 1pw1A1 GLN 245 HB2 0.06 0.03 0.03 -0.04 2.15 2.24 1pw1A1 GLN 245 HB3 0.05 -0.03 0.02 -0.04 2.02 2.02 1pw1A1 GLN 245 HG2 0.04 0.03 -0.24 -0.04 2.40 2.19 1pw1A1 GLN 245 HG3 0.06 0.01 -0.01 -0.04 2.39 2.41 1pw1A1 GLN 245 HE21 0.03 0.02 -0.03 -0.04 6.97 6.95 1pw1A1 GLN 245 HE22 0.04 0.02 -0.04 -0.04 7.69 7.67 1pw1A1 ASP 246 H 0.04 0.04 -0.32 -0.55 8.40 7.61 1pw1A1 ASP 246 HA 0.04 0.17 0.37 -0.75 4.63 4.46 1pw1A1 ASP 246 HB2 -0.06 -0.11 0.04 -0.04 2.71 2.54 1pw1A1 ASP 246 HB3 -0.06 0.07 -0.06 -0.04 2.70 2.61 1pw1A1 LEU 247 H 0.12 0.55 -0.12 -0.55 8.37 8.37 1pw1A1 LEU 247 HA 0.22 0.05 0.41 -0.75 4.35 4.28 1pw1A1 LEU 247 HB2 0.27 0.06 0.03 -0.04 1.64 1.97 1pw1A1 LEU 247 HB3 0.43 -0.01 -0.02 -0.04 1.64 2.00 1pw1A1 LEU 247 HG 0.07 0.05 -0.07 -0.04 1.64 1.65 1pw1A1 LEU 247 HD13 0.28 -0.00 -0.17 -0.04 0.93 1.00 1pw1A1 LEU 247 HD23 0.19 -0.00 -0.16 -0.04 0.89 0.88 1pw1A1 ASP 248 H 0.18 0.48 -0.27 -0.55 8.40 8.25 1pw1A1 ASP 248 HA 0.22 -0.01 0.40 -0.75 4.63 4.49 1pw1A1 ASP 248 HB2 0.12 0.14 0.12 -0.04 2.71 3.04 1pw1A1 ASP 248 HB3 0.11 -0.02 -0.05 -0.04 2.70 2.71 1pw1A1 THR 249 H 0.11 0.49 -0.16 -0.55 8.28 8.17 1pw1A1 THR 249 HA 0.07 0.03 0.36 -0.75 4.39 4.10 1pw1A1 THR 249 HB 0.08 0.04 0.13 -0.04 4.32 4.53 1pw1A1 THR 249 HG23 0.05 0.03 -0.08 -0.04 1.22 1.18 1pw1A1 PHE 250 H 0.19 0.53 -0.20 -0.55 8.34 8.31 1pw1A1 PHE 250 HA -0.12 0.06 0.35 -0.75 4.62 4.15 1pw1A1 PHE 250 HB2 -0.10 -0.01 0.03 -0.04 3.15 3.03 1pw1A1 PHE 250 HB3 -0.26 0.03 0.14 -0.04 3.06 2.93 1pw1A1 PHE 250 HD2 -1.04 0.02 -0.08 -0.04 7.28 6.14 1pw1A1 PHE 250 HE2 -0.84 0.01 -0.11 -0.04 7.38 6.40 1pw1A1 PHE 250 HZ -0.64 0.11 -0.34 -0.04 7.32 6.42 1pw1A1 PHE 251 H 0.12 0.62 -0.05 -0.55 8.34 8.48 1pw1A1 PHE 251 HA -0.40 0.01 0.38 -0.75 4.62 3.86 1pw1A1 PHE 251 HB2 0.05 0.07 0.05 -0.04 3.15 3.28 1pw1A1 PHE 251 HB3 -0.00 0.01 0.02 -0.04 3.06 3.04 1pw1A1 PHE 251 HD2 0.01 0.06 -0.02 -0.04 7.28 7.30 1pw1A1 PHE 251 HE2 0.10 -0.01 -0.01 -0.04 7.38 7.42 1pw1A1 PHE 251 HZ 0.13 -0.02 -0.01 -0.04 7.32 7.38 1pw1A1 SER 252 H 0.10 0.55 -0.21 -0.55 8.46 8.35 1pw1A1 SER 252 HA 0.07 -0.03 0.60 -0.75 4.49 4.38 1pw1A1 SER 252 HB2 0.05 0.00 0.15 -0.04 3.95 4.11 1pw1A1 SER 252 HB3 0.04 0.00 0.01 -0.04 3.93 3.94 1pw1A1 ALA 253 H -0.06 0.59 -0.15 -0.55 8.40 8.23 1pw1A1 ALA 253 HA -0.04 0.03 0.41 -0.75 4.34 3.99 1pw1A1 ALA 253 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 1pw1A1 LEU 254 H -0.34 0.59 -0.13 -0.55 8.37 7.94 1pw1A1 LEU 254 HA -0.21 -0.08 0.43 -0.75 4.35 3.74 1pw1A1 LEU 254 HB2 -0.74 0.01 0.06 -0.04 1.64 0.93 1pw1A1 LEU 254 HB3 -0.27 0.09 0.15 -0.04 1.64 1.57 1pw1A1 LEU 254 HG -0.09 0.03 -0.29 -0.04 1.64 1.25 1pw1A1 LEU 254 HD13 -0.15 -0.02 -0.04 -0.04 0.93 0.67 1pw1A1 LEU 254 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 1pw1A1 MET 255 H -0.05 0.59 -0.10 -0.55 8.47 8.36 1pw1A1 MET 255 HA -0.05 0.01 0.29 -0.75 4.52 4.01 1pw1A1 MET 255 HB2 0.03 -0.01 0.03 -0.04 2.15 2.16 1pw1A1 MET 255 HB3 -0.01 0.00 -0.06 -0.04 2.03 1.92 1pw1A1 MET 255 HG2 0.10 0.13 0.08 -0.04 2.63 2.89 1pw1A1 MET 255 HG3 0.12 0.00 -0.04 -0.04 2.56 2.60 1pw1A1 MET 255 HE3 -0.32 0.02 0.00 -0.04 2.10 1.76 1pw1A1 SER 256 H -0.03 0.42 -0.34 -0.55 8.46 7.97 1pw1A1 SER 256 HA -0.02 0.11 0.60 -0.75 4.49 4.43 1pw1A1 SER 256 HB2 -0.00 -0.10 0.15 -0.04 3.95 3.95 1pw1A1 SER 256 HB3 0.00 0.08 0.10 -0.04 3.93 4.07 1pw1A1 GLY 257 H -0.05 0.36 -0.44 -0.55 8.43 7.75 1pw1A1 GLY 257 HA2 -0.05 -0.01 0.23 -0.51 4.01 3.67 1pw1A1 GLY 257 HA3 -0.03 0.05 0.39 -0.51 4.01 3.91 1pw1A1 GLN 258 H -0.05 0.62 0.10 -0.55 8.47 8.59 1pw1A1 GLN 258 HA -0.02 0.14 0.57 -0.75 4.36 4.29 1pw1A1 GLN 258 HB2 -0.04 0.00 -0.01 -0.04 2.15 2.06 1pw1A1 GLN 258 HB3 -0.02 -0.03 0.07 -0.04 2.02 1.99 1pw1A1 GLN 258 HG2 -0.01 -0.00 -0.12 -0.04 2.40 2.23 1pw1A1 GLN 258 HG3 -0.02 0.05 -0.18 -0.04 2.39 2.19 1pw1A1 GLN 258 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.82 1pw1A1 GLN 258 HE22 -0.01 0.07 -0.07 -0.04 7.69 7.64 1pw1A1 LEU 259 H -0.06 0.09 -0.15 -0.55 8.37 7.70 1pw1A1 LEU 259 HA -0.02 0.27 0.84 -0.75 4.35 4.68 1pw1A1 LEU 259 HB2 -0.11 -0.01 -0.02 -0.04 1.64 1.46 1pw1A1 LEU 259 HB3 -0.04 -0.02 0.07 -0.04 1.64 1.61 1pw1A1 LEU 259 HG -0.11 -0.04 -0.41 -0.04 1.64 1.04 1pw1A1 LEU 259 HD13 -0.27 -0.02 -0.07 -0.04 0.93 0.53 1pw1A1 LEU 259 HD23 0.01 0.06 -0.10 -0.04 0.89 0.82 1pw1A1 MET 260 H -0.04 0.36 -0.08 -0.55 8.47 8.17 1pw1A1 MET 260 HA -0.02 0.08 0.41 -0.75 4.52 4.24 1pw1A1 MET 260 HB2 -0.03 -0.12 0.05 -0.04 2.15 2.02 1pw1A1 MET 260 HB3 -0.03 0.22 -0.13 -0.04 2.03 2.05 1pw1A1 MET 260 HG2 -0.05 -0.06 -0.24 -0.04 2.63 2.23 1pw1A1 MET 260 HG3 -0.04 0.15 -0.28 -0.04 2.56 2.34 1pw1A1 MET 260 HE3 -0.03 0.01 -0.14 -0.04 2.10 1.90 1pw1A1 SER 261 H -0.03 0.12 0.13 -0.55 8.46 8.13 1pw1A1 SER 261 HA -0.02 0.20 0.60 -0.75 4.49 4.51 1pw1A1 SER 261 HB2 -0.02 -0.01 0.17 -0.04 3.95 4.05 1pw1A1 SER 261 HB3 -0.02 0.14 0.18 -0.04 3.93 4.19 1pw1A1 ALA 262 H -0.03 0.21 0.20 -0.55 8.40 8.23 1pw1A1 ALA 262 HA -0.04 0.16 0.50 -0.75 4.34 4.20 1pw1A1 ALA 262 HB3 -0.03 0.03 0.12 -0.04 1.41 1.50 1pw1A1 ALA 263 H -0.03 0.09 -0.13 -0.55 8.40 7.78 1pw1A1 ALA 263 HA -0.04 0.10 0.38 -0.75 4.34 4.03 1pw1A1 ALA 263 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 1pw1A1 GLN 264 H -0.04 0.09 -0.28 -0.55 8.47 7.69 1pw1A1 GLN 264 HA -0.04 0.06 0.50 -0.75 4.36 4.12 1pw1A1 GLN 264 HB2 -0.03 -0.06 0.11 -0.04 2.15 2.12 1pw1A1 GLN 264 HB3 -0.03 0.06 -0.02 -0.04 2.02 1.98 1pw1A1 GLN 264 HG2 -0.03 0.17 0.09 -0.04 2.40 2.60 1pw1A1 GLN 264 HG3 -0.03 -0.02 0.07 -0.04 2.39 2.36 1pw1A1 GLN 264 HE21 -0.02 0.02 -0.08 -0.04 6.97 6.84 1pw1A1 GLN 264 HE22 -0.03 0.04 -0.03 -0.04 7.69 7.63 1pw1A1 LEU 265 H -0.05 0.55 -0.17 -0.55 8.37 8.15 1pw1A1 LEU 265 HA -0.07 0.03 0.37 -0.75 4.35 3.92 1pw1A1 LEU 265 HB2 -0.06 0.02 -0.00 -0.04 1.64 1.56 1pw1A1 LEU 265 HB3 -0.06 0.06 0.06 -0.04 1.64 1.66 1pw1A1 LEU 265 HG -0.09 -0.05 -0.15 -0.04 1.64 1.31 1pw1A1 LEU 265 HD13 -0.07 -0.01 -0.06 -0.04 0.93 0.74 1pw1A1 LEU 265 HD23 -0.07 0.02 -0.01 -0.04 0.89 0.79 1pw1A1 ALA 266 H -0.07 0.47 -0.30 -0.55 8.40 7.96 1pw1A1 ALA 266 HA -0.12 0.05 0.38 -0.75 4.34 3.90 1pw1A1 ALA 266 HB3 -0.07 0.02 0.07 -0.04 1.41 1.39 1pw1A1 GLN 267 H -0.08 0.38 -0.17 -0.55 8.47 8.05 1pw1A1 GLN 267 HA -0.11 0.02 0.41 -0.75 4.36 3.93 1pw1A1 GLN 267 HB2 -0.06 0.11 0.10 -0.04 2.15 2.27 1pw1A1 GLN 267 HB3 -0.06 -0.07 0.00 -0.04 2.02 1.85 1pw1A1 GLN 267 HG2 -0.05 0.30 0.10 -0.04 2.40 2.70 1pw1A1 GLN 267 HG3 -0.04 -0.10 -0.00 -0.04 2.39 2.21 1pw1A1 GLN 267 HE21 -0.04 -0.02 -0.05 -0.04 6.97 6.82 1pw1A1 GLN 267 HE22 -0.04 0.06 -0.03 -0.04 7.69 7.63 1pw1A1 MET 268 H -0.12 0.48 -0.29 -0.55 8.47 8.00 1pw1A1 MET 268 HA -0.11 -0.05 0.44 -0.75 4.52 4.05 1pw1A1 MET 268 HB2 -0.07 0.04 0.10 -0.04 2.15 2.18 1pw1A1 MET 268 HB3 -0.11 0.16 0.04 -0.04 2.03 2.08 1pw1A1 MET 268 HG2 -0.04 -0.12 -0.03 -0.04 2.63 2.40 1pw1A1 MET 268 HG3 0.00 0.11 0.11 -0.04 2.56 2.75 1pw1A1 MET 268 HE3 0.07 0.00 -0.06 -0.04 2.10 2.07 1pw1A1 GLN 269 H -0.31 0.36 -0.57 -0.55 8.47 7.40 1pw1A1 GLN 269 HA -1.50 0.06 0.62 -0.75 4.36 2.79 1pw1A1 GLN 269 HB2 -0.31 0.07 0.07 -0.04 2.15 1.94 1pw1A1 GLN 269 HB3 -0.38 -0.09 0.11 -0.04 2.02 1.61 1pw1A1 GLN 269 HG2 -0.15 -0.05 -0.18 -0.04 2.40 1.97 1pw1A1 GLN 269 HG3 -0.19 0.20 -0.10 -0.04 2.39 2.26 1pw1A1 GLN 269 HE21 -0.18 0.06 -0.02 -0.04 6.97 6.80 1pw1A1 GLN 269 HE22 -0.11 0.01 -0.08 -0.04 7.69 7.47 1pw1A1 GLN 270 H -0.43 0.43 -0.36 -0.55 8.47 7.56 1pw1A1 GLN 270 HA -0.37 0.04 0.72 -0.75 4.36 4.00 1pw1A1 GLN 270 HB2 -0.15 0.05 0.15 -0.04 2.15 2.16 1pw1A1 GLN 270 HB3 -0.10 -0.04 -0.02 -0.04 2.02 1.82 1pw1A1 GLN 270 HG2 -0.14 -0.02 -0.03 -0.04 2.40 2.18 1pw1A1 GLN 270 HG3 -0.16 0.15 0.07 -0.04 2.39 2.40 1pw1A1 GLN 270 HE21 -0.03 -0.06 -0.04 -0.04 6.97 6.80 1pw1A1 GLN 270 HE22 -0.06 0.01 -0.06 -0.04 7.69 7.55 1pw1A1 TRP 271 H -0.17 0.12 0.09 -0.55 7.97 7.46 1pw1A1 TRP 271 HA 0.05 0.23 0.10 -0.75 4.62 4.25 1pw1A1 TRP 271 HB2 0.03 -0.04 -0.00 -0.04 3.23 3.18 1pw1A1 TRP 271 HB3 0.03 -0.08 -0.15 -0.04 3.23 2.98 1pw1A1 TRP 271 HD1 0.04 -0.05 0.01 -0.04 7.22 7.18 1pw1A1 TRP 271 HE1 0.12 -0.04 -0.02 -0.04 10.20 10.23 1pw1A1 TRP 271 HE3 0.01 -0.04 -0.72 -0.04 7.59 6.79 1pw1A1 TRP 271 HZ2 0.23 0.01 -0.10 -0.04 7.44 7.53 1pw1A1 TRP 271 HZ3 -0.07 0.06 -0.38 -0.04 7.13 6.69 1pw1A1 TRP 271 HH2 0.18 -0.01 -0.28 -0.04 7.19 7.05 1pw1A1 THR 272 H 0.34 0.91 0.45 -0.55 8.28 9.43 1pw1A1 THR 272 HA 0.17 0.07 0.81 -0.75 4.39 4.69 1pw1A1 THR 272 HB 0.32 0.03 0.25 -0.04 4.32 4.87 1pw1A1 THR 272 HG23 0.22 0.03 -0.08 -0.04 1.22 1.35 1pw1A1 THR 273 H 0.11 0.13 0.13 -0.55 8.28 8.10 1pw1A1 THR 273 HA 0.03 0.08 0.63 -0.75 4.39 4.37 1pw1A1 THR 273 HB 0.06 -0.02 0.14 -0.04 4.32 4.46 1pw1A1 THR 273 HG23 0.01 0.02 -0.19 -0.04 1.22 1.01 1pw1A1 VAL 274 H -0.09 0.56 0.43 -0.55 8.24 8.59 1pw1A1 VAL 274 HA -0.26 0.12 0.78 -0.75 4.13 4.01 1pw1A1 VAL 274 HB -0.19 -0.03 -0.10 -0.04 2.12 1.76 1pw1A1 VAL 274 HG13 -0.19 -0.03 -0.11 -0.04 0.97 0.59 1pw1A1 VAL 274 HG23 -0.76 0.02 -0.18 -0.04 0.95 -0.01 1pw1A1 ASN 275 H -0.08 0.48 0.37 -0.55 8.53 8.75 1pw1A1 ASN 275 HA -0.02 0.17 0.47 -0.75 4.76 4.63 1pw1A1 ASN 275 HB2 -0.03 -0.07 0.21 -0.04 2.88 2.95 1pw1A1 ASN 275 HB3 -0.03 0.20 -0.02 -0.04 2.79 2.90 1pw1A1 ASN 275 HD21 -0.06 0.02 -0.09 -0.04 7.03 6.85 1pw1A1 ASN 275 HD22 -0.04 0.07 -0.09 -0.04 7.74 7.64 1pw1A1 SER 276 H -0.04 0.17 0.16 -0.55 8.46 8.21 1pw1A1 SER 276 HA -0.04 0.14 0.31 -0.75 4.49 4.15 1pw1A1 SER 276 HB2 -0.03 0.06 0.13 -0.04 3.95 4.06 1pw1A1 SER 276 HB3 -0.03 0.01 0.13 -0.04 3.93 4.00 1pw1A1 THR 277 H -0.08 -0.04 -0.34 -0.55 8.28 7.27 1pw1A1 THR 277 HA -0.12 0.29 0.89 -0.75 4.39 4.69 1pw1A1 THR 277 HB -0.14 0.09 0.27 -0.04 4.32 4.50 1pw1A1 THR 277 HG23 -0.08 -0.00 -0.14 -0.04 1.22 0.95 1pw1A1 GLN 278 H -0.12 0.44 -0.03 -0.55 8.47 8.21 1pw1A1 GLN 278 HA -0.23 0.38 1.09 -0.75 4.36 4.84 1pw1A1 GLN 278 HB2 -0.12 -0.19 0.01 -0.04 2.15 1.81 1pw1A1 GLN 278 HB3 -0.13 0.11 0.06 -0.04 2.02 2.02 1pw1A1 GLN 278 HG2 -0.17 0.14 0.09 -0.04 2.40 2.42 1pw1A1 GLN 278 HG3 -0.13 -0.15 -0.42 -0.04 2.39 1.66 1pw1A1 GLN 278 HE21 -0.05 -0.02 -0.07 -0.04 6.97 6.79 1pw1A1 GLN 278 HE22 -0.08 -0.01 -0.09 -0.04 7.69 7.47 1pw1A1 GLY 279 H -0.31 0.49 0.37 -0.55 8.43 8.44 1pw1A1 GLY 279 HA2 -0.03 0.19 0.96 -0.51 4.01 4.62 1pw1A1 GLY 279 HA3 -0.09 0.03 0.30 -0.51 4.01 3.74 1pw1A1 TYR 280 H 0.31 0.63 0.35 -0.55 8.29 9.03 1pw1A1 TYR 280 HA 0.30 0.17 0.98 -0.75 4.56 5.26 1pw1A1 TYR 280 HB2 -0.10 -0.10 -0.06 -0.04 3.06 2.76 1pw1A1 TYR 280 HB3 0.28 0.11 0.10 -0.04 2.98 3.43 1pw1A1 TYR 280 HD2 0.24 0.12 -0.04 -0.04 7.15 7.43 1pw1A1 TYR 280 HE2 0.21 -0.00 -0.02 -0.04 6.85 7.01 1pw1A1 GLY 281 H -0.11 0.61 0.19 -0.55 8.43 8.58 1pw1A1 GLY 281 HA2 -0.06 0.37 0.74 -0.51 4.01 4.55 1pw1A1 GLY 281 HA3 -0.33 0.23 0.37 -0.51 4.01 3.77 1pw1A1 LEU 282 H -0.09 0.55 0.21 -0.55 8.37 8.50 1pw1A1 LEU 282 HA 0.22 0.28 0.81 -0.75 4.35 4.91 1pw1A1 LEU 282 HB2 0.02 -0.03 0.18 -0.04 1.64 1.77 1pw1A1 LEU 282 HB3 0.10 -0.07 0.04 -0.04 1.64 1.66 1pw1A1 LEU 282 HG -0.04 0.16 -0.16 -0.04 1.64 1.56 1pw1A1 LEU 282 HD13 -0.02 -0.04 -0.18 -0.04 0.93 0.64 1pw1A1 LEU 282 HD23 0.06 0.02 -0.13 -0.04 0.89 0.81 1pw1A1 GLY 283 H 0.56 0.47 0.15 -0.55 8.43 9.05 1pw1A1 GLY 283 HA2 0.30 -0.05 0.28 -0.51 4.01 4.03 1pw1A1 GLY 283 HA3 0.28 0.06 0.44 -0.51 4.01 4.28 1pw1A1 LEU 284 H -0.45 0.15 -0.19 -0.55 8.37 7.33 1pw1A1 LEU 284 HA 0.17 0.18 0.82 -0.75 4.35 4.77 1pw1A1 LEU 284 HB2 0.11 0.13 -0.36 -0.04 1.64 1.48 1pw1A1 LEU 284 HB3 0.09 -0.00 -0.08 -0.04 1.64 1.61 1pw1A1 LEU 284 HG 0.36 0.02 -0.10 -0.04 1.64 1.88 1pw1A1 LEU 284 HD13 0.22 0.02 0.04 -0.04 0.93 1.16 1pw1A1 LEU 284 HD23 0.18 0.01 -0.16 -0.04 0.89 0.88 1pw1A1 ARG 285 H -0.05 0.81 0.44 -0.55 8.46 9.11 1pw1A1 ARG 285 HA -0.05 0.25 1.03 -0.75 4.34 4.81 1pw1A1 ARG 285 HB2 -0.00 -0.03 -0.01 -0.04 1.90 1.81 1pw1A1 ARG 285 HB3 0.04 0.05 -0.01 -0.04 1.80 1.83 1pw1A1 ARG 285 HG2 0.20 0.06 -0.03 -0.04 1.67 1.86 1pw1A1 ARG 285 HG3 -0.66 -0.02 0.03 -0.04 1.67 0.97 1pw1A1 ARG 285 HD2 -0.06 -0.15 0.00 -0.04 3.22 2.97 1pw1A1 ARG 285 HD3 0.03 0.06 -0.03 -0.04 3.22 3.24 1pw1A1 ARG 286 H -0.32 0.60 0.31 -0.55 8.46 8.50 1pw1A1 ARG 286 HA -0.52 0.36 1.04 -0.75 4.34 4.46 1pw1A1 ARG 286 HB2 -2.38 0.04 -0.08 -0.04 1.90 -0.55 1pw1A1 ARG 286 HB3 -1.10 -0.17 0.09 -0.04 1.80 0.57 1pw1A1 ARG 286 HG2 -0.73 0.02 -0.22 -0.04 1.67 0.70 1pw1A1 ARG 286 HG3 -1.07 0.06 -0.07 -0.04 1.67 0.54 1pw1A1 ARG 286 HD2 -0.45 0.01 -0.12 -0.04 3.22 2.62 1pw1A1 ARG 286 HD3 -1.50 0.02 -0.11 -0.04 3.22 1.60 1pw1A1 ARG 287 H -0.47 0.61 0.27 -0.55 8.46 8.32 1pw1A1 ARG 287 HA -0.31 0.28 1.02 -0.75 4.34 4.58 1pw1A1 ARG 287 HB2 -0.64 -0.05 0.01 -0.04 1.90 1.18 1pw1A1 ARG 287 HB3 -0.39 0.03 -0.09 -0.04 1.80 1.31 1pw1A1 ARG 287 HG2 -0.24 0.05 -0.04 -0.04 1.67 1.40 1pw1A1 ARG 287 HG3 -0.28 -0.05 -0.37 -0.04 1.67 0.93 1pw1A1 ARG 287 HD2 -0.30 -0.05 -0.14 -0.04 3.22 2.69 1pw1A1 ARG 287 HD3 -1.18 -0.03 -0.15 -0.04 3.22 1.81 1pw1A1 ASP 288 H -0.25 0.64 0.26 -0.55 8.40 8.50 1pw1A1 ASP 288 HA -0.26 0.11 0.82 -0.75 4.63 4.55 1pw1A1 ASP 288 HB2 -0.16 -0.04 0.18 -0.04 2.71 2.64 1pw1A1 ASP 288 HB3 -0.15 0.05 -0.02 -0.04 2.70 2.54 1pw1A1 LEU 289 H -0.19 0.83 0.32 -0.55 8.37 8.78 1pw1A1 LEU 289 HA -0.15 0.11 0.56 -0.75 4.35 4.12 1pw1A1 LEU 289 HB2 -0.13 0.01 0.06 -0.04 1.64 1.54 1pw1A1 LEU 289 HB3 -0.10 -0.12 0.06 -0.04 1.64 1.43 1pw1A1 LEU 289 HG -0.29 0.14 -0.13 -0.04 1.64 1.31 1pw1A1 LEU 289 HD13 -0.18 0.00 -0.22 -0.04 0.93 0.49 1pw1A1 LEU 289 HD23 -0.23 -0.01 -0.25 -0.04 0.89 0.36 1pw1A1 SER 290 H -0.08 0.14 0.14 -0.55 8.46 8.11 1pw1A1 SER 290 HA -0.07 0.11 0.21 -0.75 4.49 3.99 1pw1A1 SER 290 HB2 -0.05 0.05 0.05 -0.04 3.95 3.96 1pw1A1 SER 290 HB3 -0.06 -0.01 0.11 -0.04 3.93 3.93 1pw1A1 CYS 291 H -0.05 -0.01 -0.34 -0.55 8.50 7.55 1pw1A1 CYS 291 HA -0.03 0.19 0.51 -0.75 4.58 4.50 1pw1A1 CYS 291 HB2 -0.02 0.09 0.16 -0.04 2.97 3.16 1pw1A1 CYS 291 HB3 -0.02 0.01 0.04 -0.04 2.97 2.96 1pw1A1 GLY 292 H -0.06 0.45 -0.50 -0.55 8.43 7.77 1pw1A1 GLY 292 HA2 -0.06 0.02 0.22 -0.51 4.01 3.69 1pw1A1 GLY 292 HA3 -0.04 0.14 0.49 -0.51 4.01 4.09 1pw1A1 ILE 293 H -0.08 -0.05 -0.27 -0.55 8.25 7.30 1pw1A1 ILE 293 HA -0.07 0.19 0.78 -0.75 4.18 4.33 1pw1A1 ILE 293 HB -0.09 -0.16 -0.04 -0.04 1.89 1.56 1pw1A1 ILE 293 HG12 -0.01 0.04 -0.05 -0.04 1.49 1.43 1pw1A1 ILE 293 HG13 -0.02 0.04 -0.27 -0.04 1.21 0.92 1pw1A1 ILE 293 HG23 -0.15 0.00 -0.20 -0.04 0.93 0.54 1pw1A1 ILE 293 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.75 1pw1A1 SER 294 H -0.12 0.20 0.18 -0.55 8.46 8.17 1pw1A1 SER 294 HA -0.35 0.25 1.09 -0.75 4.49 4.72 1pw1A1 SER 294 HB2 -0.18 -0.02 0.04 -0.04 3.95 3.74 1pw1A1 SER 294 HB3 -0.58 0.04 -0.04 -0.04 3.93 3.30 1pw1A1 VAL 295 H -0.59 0.58 0.33 -0.55 8.24 8.01 1pw1A1 VAL 295 HA -0.38 0.24 0.83 -0.75 4.13 4.06 1pw1A1 VAL 295 HB -0.38 -0.02 -0.08 -0.04 2.12 1.60 1pw1A1 VAL 295 HG13 -1.26 -0.02 -0.37 -0.04 0.97 -0.72 1pw1A1 VAL 295 HG23 -0.52 -0.00 -0.15 -0.04 0.95 0.24 1pw1A1 TYR 296 H 0.12 0.51 0.36 -0.55 8.29 8.73 1pw1A1 TYR 296 HA 0.07 0.35 1.05 -0.75 4.56 5.27 1pw1A1 TYR 296 HB2 0.07 0.04 0.06 -0.04 3.06 3.19 1pw1A1 TYR 296 HB3 0.16 0.03 -0.00 -0.04 2.98 3.12 1pw1A1 TYR 296 HD2 0.14 0.10 -0.12 -0.04 7.15 7.23 1pw1A1 TYR 296 HE2 0.05 -0.01 -0.07 -0.04 6.85 6.78 1pw1A1 GLY 297 H -0.07 0.61 0.40 -0.55 8.43 8.82 1pw1A1 GLY 297 HA2 -0.76 0.03 0.45 -0.51 4.01 3.22 1pw1A1 GLY 297 HA3 -1.31 0.24 0.89 -0.51 4.01 3.32 1pw1A1 HIS 298 H -1.20 0.72 0.40 -0.55 8.41 7.79 1pw1A1 HIS 298 HA -0.18 0.05 0.72 -0.75 4.63 4.47 1pw1A1 HIS 298 HB2 0.06 0.03 -0.23 -0.04 3.26 3.08 1pw1A1 HIS 298 HB3 0.06 -0.06 -0.11 -0.04 3.20 3.04 1pw1A1 HIS 298 HD2 0.12 0.15 -0.24 -0.04 6.97 6.95 1pw1A1 HIS 298 HE1 0.24 -0.10 0.01 -0.04 7.75 7.86 1pw1A1 THR 299 H 0.01 0.14 0.15 -0.55 8.28 8.03 1pw1A1 THR 299 HA -0.02 0.28 1.00 -0.75 4.39 4.90 1pw1A1 THR 299 HB -0.20 0.03 0.06 -0.04 4.32 4.16 1pw1A1 THR 299 HG23 -0.17 0.00 -0.04 -0.04 1.22 0.98 1pw1A1 GLY 300 H 0.01 0.67 0.39 -0.55 8.43 8.95 1pw1A1 GLY 300 HA2 0.13 -0.03 0.85 -0.51 4.01 4.45 1pw1A1 GLY 300 HA3 0.13 0.29 0.35 -0.51 4.01 4.27 1pw1A1 THR 301 H 0.13 0.12 0.20 -0.55 8.28 8.19 1pw1A1 THR 301 HA 0.19 0.40 0.95 -0.75 4.39 5.18 1pw1A1 THR 301 HB 0.11 -0.04 0.15 -0.04 4.32 4.50 1pw1A1 THR 301 HG23 0.07 -0.01 -0.12 -0.04 1.22 1.11 1pw1A1 VAL 302 H 0.13 0.72 0.23 -0.55 8.24 8.76 1pw1A1 VAL 302 HA 0.30 0.07 0.59 -0.75 4.13 4.34 1pw1A1 VAL 302 HB 0.17 -0.04 -0.03 -0.04 2.12 2.17 1pw1A1 VAL 302 HG13 0.15 0.02 -0.19 -0.04 0.97 0.91 1pw1A1 VAL 302 HG23 0.29 0.03 0.02 -0.04 0.95 1.25 1pw1A1 GLN 303 H 0.15 0.13 0.06 -0.55 8.47 8.26 1pw1A1 GLN 303 HA -0.22 -0.09 0.22 -0.75 4.36 3.52 1pw1A1 GLN 303 HB2 -0.19 0.07 0.12 -0.04 2.15 2.10 1pw1A1 GLN 303 HB3 -0.66 0.03 -0.07 -0.04 2.02 1.28 1pw1A1 GLN 303 HG2 -0.39 0.05 0.00 -0.04 2.40 2.02 1pw1A1 GLN 303 HG3 -0.35 -0.03 -0.02 -0.04 2.39 1.95 1pw1A1 GLN 303 HE21 -1.74 -0.02 -0.05 -0.04 6.97 5.12 1pw1A1 GLN 303 HE22 -1.05 0.06 -0.04 -0.04 7.69 6.61 1pw1A1 GLY 304 H -0.29 0.01 0.00 -0.55 8.43 7.61 1pw1A1 GLY 304 HA2 -0.34 0.05 -0.13 -0.51 4.01 3.08 1pw1A1 GLY 304 HA3 -0.50 0.06 0.36 -0.51 4.01 3.42 1pw1A1 TYR 305 H -0.09 0.55 -0.15 -0.55 8.29 8.06 1pw1A1 TYR 305 HA -0.06 0.27 0.98 -0.75 4.56 5.00 1pw1A1 TYR 305 HB2 0.05 -0.10 -0.04 -0.04 3.06 2.92 1pw1A1 TYR 305 HB3 0.08 0.05 -0.12 -0.04 2.98 2.96 1pw1A1 TYR 305 HD2 0.02 0.02 -0.25 -0.04 7.15 6.90 1pw1A1 TYR 305 HE2 0.04 0.13 -0.13 -0.04 6.85 6.85 1pw1A1 TYR 306 H 0.12 0.66 0.42 -0.55 8.29 8.94 1pw1A1 TYR 306 HA 0.06 0.26 1.17 -0.75 4.56 5.30 1pw1A1 TYR 306 HB2 0.07 -0.02 0.27 -0.04 3.06 3.33 1pw1A1 TYR 306 HB3 0.08 -0.00 0.02 -0.04 2.98 3.04 1pw1A1 TYR 306 HD2 0.02 0.08 0.04 -0.04 7.15 7.25 1pw1A1 TYR 306 HE2 -0.00 0.04 -0.05 -0.04 6.85 6.80 1pw1A1 THR 307 H 0.16 0.61 0.38 -0.55 8.28 8.88 1pw1A1 THR 307 HA 0.16 0.37 1.12 -0.75 4.39 5.28 1pw1A1 THR 307 HB 0.19 -0.11 0.08 -0.04 4.32 4.43 1pw1A1 THR 307 HG23 0.32 -0.01 -0.21 -0.04 1.22 1.29 1pw1A1 TYR 308 H 0.32 0.64 0.37 -0.55 8.29 9.07 1pw1A1 TYR 308 HA 0.25 0.17 0.89 -0.75 4.56 5.12 1pw1A1 TYR 308 HB2 0.14 -0.05 0.08 -0.04 3.06 3.19 1pw1A1 TYR 308 HB3 0.29 0.02 -0.09 -0.04 2.98 3.16 1pw1A1 TYR 308 HD2 0.05 -0.00 -0.21 -0.04 7.15 6.95 1pw1A1 TYR 308 HE2 -0.08 0.00 -0.10 -0.04 6.85 6.63 1pw1A1 ALA 309 H -0.02 0.51 0.15 -0.55 8.40 8.50 1pw1A1 ALA 309 HA 0.18 0.31 1.12 -0.75 4.34 5.19 1pw1A1 ALA 309 HB3 0.18 -0.01 0.03 -0.04 1.41 1.57 1pw1A1 PHE 310 H 0.22 0.68 0.35 -0.55 8.34 9.03 1pw1A1 PHE 310 HA -0.24 0.28 0.88 -0.75 4.62 4.79 1pw1A1 PHE 310 HB2 0.09 -0.04 -0.11 -0.04 3.15 3.05 1pw1A1 PHE 310 HB3 -0.12 -0.00 -0.16 -0.04 3.06 2.74 1pw1A1 PHE 310 HD2 -0.05 -0.02 -0.51 -0.04 7.28 6.65 1pw1A1 PHE 310 HE2 -0.05 0.03 -0.33 -0.04 7.38 6.99 1pw1A1 PHE 310 HZ -0.10 -0.05 -0.29 -0.04 7.32 6.85 1pw1A1 ALA 311 H 0.12 0.67 0.44 -0.55 8.40 9.08 1pw1A1 ALA 311 HA 0.38 0.21 1.14 -0.75 4.34 5.32 1pw1A1 ALA 311 HB3 0.19 -0.01 -0.02 -0.04 1.41 1.53 1pw1A1 SER 312 H 0.30 0.56 0.32 -0.55 8.46 9.09 1pw1A1 SER 312 HA 0.04 0.18 0.68 -0.75 4.49 4.64 1pw1A1 SER 312 HB2 0.12 -0.00 0.21 -0.04 3.95 4.24 1pw1A1 SER 312 HB3 0.28 0.12 0.17 -0.04 3.93 4.46 1pw1A1 LYS 313 H 0.16 0.20 0.24 -0.55 8.42 8.46 1pw1A1 LYS 313 HA -0.14 0.11 0.28 -0.75 4.32 3.81 1pw1A1 LYS 313 HB2 0.16 0.03 0.18 -0.04 1.87 2.20 1pw1A1 LYS 313 HB3 0.05 -0.04 0.13 -0.04 1.79 1.89 1pw1A1 LYS 313 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.39 1pw1A1 LYS 313 HG3 -0.09 0.08 -0.04 -0.04 1.46 1.36 1pw1A1 LYS 313 HD2 -0.53 0.03 0.04 -0.04 1.69 1.19 1pw1A1 LYS 313 HD3 -0.15 -0.02 0.02 -0.04 1.68 1.48 1pw1A1 LYS 313 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1pw1A1 LYS 313 HE3 -0.07 0.01 -0.00 -0.04 2.99 2.89 1pw1A1 ASP 314 H 0.06 -0.04 -0.21 -0.55 8.40 7.66 1pw1A1 ASP 314 HA -0.00 0.33 0.65 -0.75 4.63 4.86 1pw1A1 ASP 314 HB2 0.02 0.07 0.14 -0.04 2.71 2.90 1pw1A1 ASP 314 HB3 0.02 0.01 0.04 -0.04 2.70 2.72 1pw1A1 GLY 315 H 0.08 0.40 -0.42 -0.55 8.43 7.94 1pw1A1 GLY 315 HA2 0.09 0.03 0.26 -0.51 4.01 3.88 1pw1A1 GLY 315 HA3 0.04 0.22 0.42 -0.51 4.01 4.19 1pw1A1 LYS 316 H 0.08 -0.03 -0.35 -0.55 8.42 7.56 1pw1A1 LYS 316 HA 0.05 0.14 0.31 -0.75 4.32 4.07 1pw1A1 LYS 316 HB2 0.06 -0.06 0.04 -0.04 1.87 1.87 1pw1A1 LYS 316 HB3 0.05 0.00 0.05 -0.04 1.79 1.85 1pw1A1 LYS 316 HG2 0.03 0.02 -0.02 -0.04 1.46 1.46 1pw1A1 LYS 316 HG3 0.04 0.11 -0.10 -0.04 1.46 1.48 1pw1A1 LYS 316 HD2 0.03 0.02 0.00 -0.04 1.69 1.70 1pw1A1 LYS 316 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 1pw1A1 LYS 316 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 1pw1A1 LYS 316 HE3 0.03 -0.02 0.03 -0.04 2.99 2.99 1pw1A1 ARG 317 H 0.15 -0.01 -0.04 -0.55 8.46 8.00 1pw1A1 ARG 317 HA 0.05 0.39 1.12 -0.75 4.34 5.14 1pw1A1 ARG 317 HB2 0.05 0.05 0.03 -0.04 1.90 1.99 1pw1A1 ARG 317 HB3 0.24 -0.11 0.10 -0.04 1.80 1.99 1pw1A1 ARG 317 HG2 -0.33 -0.06 -0.30 -0.04 1.67 0.95 1pw1A1 ARG 317 HG3 -0.13 0.03 0.01 -0.04 1.67 1.54 1pw1A1 ARG 317 HD2 -0.38 -0.05 -0.09 -0.04 3.22 2.66 1pw1A1 ARG 317 HD3 -0.46 0.05 -0.09 -0.04 3.22 2.68 1pw1A1 SER 318 H 0.05 0.53 0.34 -0.55 8.46 8.83 1pw1A1 SER 318 HA 0.26 0.24 1.07 -0.75 4.49 5.31 1pw1A1 SER 318 HB2 0.19 -0.02 0.09 -0.04 3.95 4.18 1pw1A1 SER 318 HB3 0.17 0.07 -0.02 -0.04 3.93 4.10 1pw1A1 VAL 319 H 0.23 0.74 0.40 -0.55 8.24 9.06 1pw1A1 VAL 319 HA 0.04 0.29 1.07 -0.75 4.13 4.77 1pw1A1 VAL 319 HB 0.19 -0.05 -0.02 -0.04 2.12 2.20 1pw1A1 VAL 319 HG13 0.02 -0.01 -0.27 -0.04 0.97 0.67 1pw1A1 VAL 319 HG23 -0.46 -0.00 -0.30 -0.04 0.95 0.15 1pw1A1 THR 320 H 0.11 0.60 0.36 -0.55 8.28 8.81 1pw1A1 THR 320 HA 0.22 0.38 1.14 -0.75 4.39 5.37 1pw1A1 THR 320 HB 0.20 -0.08 0.21 -0.04 4.32 4.61 1pw1A1 THR 320 HG23 0.32 0.00 -0.13 -0.04 1.22 1.37 1pw1A1 ALA 321 H 0.21 0.66 0.41 -0.55 8.40 9.13 1pw1A1 ALA 321 HA 0.06 0.27 1.14 -0.75 4.34 5.05 1pw1A1 ALA 321 HB3 0.08 -0.02 0.05 -0.04 1.41 1.48 1pw1A1 LEU 322 H -0.01 0.62 0.38 -0.55 8.37 8.81 1pw1A1 LEU 322 HA -0.05 0.38 0.98 -0.75 4.35 4.91 1pw1A1 LEU 322 HB2 -0.73 -0.03 -0.28 -0.04 1.64 0.56 1pw1A1 LEU 322 HB3 -0.34 -0.07 -0.00 -0.04 1.64 1.19 1pw1A1 LEU 322 HG -1.73 -0.02 -0.21 -0.04 1.64 -0.36 1pw1A1 LEU 322 HD13 -0.07 -0.02 -0.40 -0.04 0.93 0.41 1pw1A1 LEU 322 HD23 -0.15 0.04 -0.15 -0.04 0.89 0.59 1pw1A1 ALA 323 H 0.10 0.59 0.40 -0.55 8.40 8.94 1pw1A1 ALA 323 HA 0.03 0.27 1.04 -0.75 4.34 4.93 1pw1A1 ALA 323 HB3 0.12 -0.01 0.13 -0.04 1.41 1.61 1pw1A1 ASN 324 H 0.01 0.42 0.21 -0.55 8.53 8.62 1pw1A1 ASN 324 HA -0.13 0.20 0.82 -0.75 4.76 4.89 1pw1A1 ASN 324 HB2 -0.16 0.24 0.40 -0.04 2.88 3.32 1pw1A1 ASN 324 HB3 0.03 -0.09 0.09 -0.04 2.79 2.77 1pw1A1 ASN 324 HD21 0.16 0.16 0.16 -0.04 7.03 7.47 1pw1A1 ASN 324 HD22 0.14 0.31 0.26 -0.04 7.74 8.41 1pw1A1 THR 325 H -0.06 0.20 -0.42 -0.55 8.28 7.45 1pw1A1 THR 325 HA -0.15 0.29 0.62 -0.75 4.39 4.40 1pw1A1 THR 325 HB -0.02 0.03 0.08 -0.04 4.32 4.37 1pw1A1 THR 325 HG23 0.02 -0.04 -0.25 -0.04 1.22 0.90 1pw1A1 SER 326 H -0.25 0.36 0.26 -0.55 8.46 8.28 1pw1A1 SER 326 HA -1.24 0.14 0.24 -0.75 4.49 2.88 1pw1A1 SER 326 HB2 -0.55 -0.05 0.11 -0.04 3.95 3.43 1pw1A1 SER 326 HB3 -0.56 0.17 -0.10 -0.04 3.93 3.40 1pw1A1 ASN 327 H -0.13 0.14 0.07 -0.55 8.53 8.07 1pw1A1 ASN 327 HA 0.04 0.01 0.27 -0.75 4.76 4.32 1pw1A1 ASN 327 HB2 -0.09 -0.10 0.02 -0.04 2.88 2.67 1pw1A1 ASN 327 HB3 -0.07 0.26 0.28 -0.04 2.79 3.22 1pw1A1 ASN 327 HD21 -0.01 -0.10 -0.13 -0.04 7.03 6.75 1pw1A1 ASN 327 HD22 -0.03 0.57 -0.08 -0.04 7.74 8.16 1pw1A1 ASN 328 H 0.30 0.07 -0.38 -0.55 8.53 7.97 1pw1A1 ASN 328 HA 0.06 0.18 0.66 -0.75 4.76 4.91 1pw1A1 ASN 328 HB2 0.04 0.24 -0.27 -0.04 2.88 2.85 1pw1A1 ASN 328 HB3 0.16 -0.08 -0.09 -0.04 2.79 2.75 1pw1A1 ASN 328 HD21 0.01 0.64 0.16 -0.04 7.03 7.79 1pw1A1 ASN 328 HD22 0.01 0.04 -0.01 -0.04 7.74 7.73 1pw1A1 VAL 329 H 0.05 0.29 0.03 -0.55 8.24 8.05 1pw1A1 VAL 329 HA -0.02 0.04 0.35 -0.75 4.13 3.75 1pw1A1 VAL 329 HB -0.02 0.04 0.05 -0.04 2.12 2.16 1pw1A1 VAL 329 HG13 0.02 0.02 -0.02 -0.04 0.97 0.95 1pw1A1 VAL 329 HG23 0.00 0.03 -0.03 -0.04 0.95 0.92 1pw1A1 ASN 330 H 0.02 0.14 -0.19 -0.55 8.53 7.95 1pw1A1 ASN 330 HA -0.02 0.09 0.43 -0.75 4.76 4.51 1pw1A1 ASN 330 HB2 0.01 0.04 0.06 -0.04 2.88 2.95 1pw1A1 ASN 330 HB3 -0.01 0.07 -0.04 -0.04 2.79 2.78 1pw1A1 ASN 330 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 1pw1A1 ASN 330 HD22 -0.00 0.10 0.03 -0.04 7.74 7.82 1pw1A1 VAL 331 H 0.05 0.14 -0.28 -0.55 8.24 7.59 1pw1A1 VAL 331 HA 0.02 0.06 0.40 -0.75 4.13 3.86 1pw1A1 VAL 331 HB 0.20 0.07 0.00 -0.04 2.12 2.36 1pw1A1 VAL 331 HG13 0.16 -0.01 -0.15 -0.04 0.97 0.93 1pw1A1 VAL 331 HG23 0.04 0.04 -0.15 -0.04 0.95 0.84 1pw1A1 LEU 332 H -0.09 0.44 -0.14 -0.55 8.37 8.04 1pw1A1 LEU 332 HA -0.38 0.02 0.35 -0.75 4.35 3.59 1pw1A1 LEU 332 HB2 -1.36 -0.05 0.05 -0.04 1.64 0.24 1pw1A1 LEU 332 HB3 -0.28 0.05 0.13 -0.04 1.64 1.49 1pw1A1 LEU 332 HG -0.14 0.03 -0.28 -0.04 1.64 1.21 1pw1A1 LEU 332 HD13 -0.52 -0.01 -0.02 -0.04 0.93 0.35 1pw1A1 LEU 332 HD23 -0.20 -0.01 -0.05 -0.04 0.89 0.58 1pw1A1 ASN 333 H -0.07 0.62 -0.17 -0.55 8.53 8.36 1pw1A1 ASN 333 HA -0.04 0.01 0.39 -0.75 4.76 4.36 1pw1A1 ASN 333 HB2 -0.04 0.10 0.13 -0.04 2.88 3.02 1pw1A1 ASN 333 HB3 -0.05 -0.03 -0.01 -0.04 2.79 2.67 1pw1A1 ASN 333 HD21 -0.03 -0.05 -0.04 -0.04 7.03 6.86 1pw1A1 ASN 333 HD22 -0.03 -0.01 -0.07 -0.04 7.74 7.59 1pw1A1 THR 334 H -0.04 0.63 -0.12 -0.55 8.28 8.20 1pw1A1 THR 334 HA -0.06 0.00 0.46 -0.75 4.39 4.03 1pw1A1 THR 334 HB -0.02 0.06 0.12 -0.04 4.32 4.44 1pw1A1 THR 334 HG23 -0.03 -0.04 -0.17 -0.04 1.22 0.94 1pw1A1 MET 335 H -0.05 0.69 -0.16 -0.55 8.47 8.40 1pw1A1 MET 335 HA -0.10 -0.01 0.28 -0.75 4.52 3.93 1pw1A1 MET 335 HB2 0.11 0.12 0.04 -0.04 2.15 2.38 1pw1A1 MET 335 HB3 0.04 -0.08 -0.05 -0.04 2.03 1.90 1pw1A1 MET 335 HG2 0.05 0.19 0.01 -0.04 2.63 2.84 1pw1A1 MET 335 HG3 0.13 -0.05 -0.08 -0.04 2.56 2.52 1pw1A1 MET 335 HE3 0.04 -0.00 -0.14 -0.04 2.10 1.95 1pw1A1 ALA 336 H -0.29 0.42 -0.44 -0.55 8.40 7.54 1pw1A1 ALA 336 HA -1.24 -0.00 0.36 -0.75 4.34 2.70 1pw1A1 ALA 336 HB3 -0.19 0.05 0.04 -0.04 1.41 1.27 1pw1A1 ARG 337 H -0.19 0.61 -0.35 -0.55 8.46 7.97 1pw1A1 ARG 337 HA -0.13 -0.02 0.43 -0.75 4.34 3.87 1pw1A1 ARG 337 HB2 -0.09 0.23 0.08 -0.04 1.90 2.08 1pw1A1 ARG 337 HB3 -0.07 -0.10 0.04 -0.04 1.80 1.62 1pw1A1 ARG 337 HG2 -0.08 -0.07 0.02 -0.04 1.67 1.51 1pw1A1 ARG 337 HG3 -0.10 0.11 0.08 -0.04 1.67 1.72 1pw1A1 ARG 337 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.09 1pw1A1 ARG 337 HD3 -0.06 0.06 0.08 -0.04 3.22 3.26 1pw1A1 THR 338 H -0.19 0.55 -0.41 -0.55 8.28 7.68 1pw1A1 THR 338 HA -0.07 -0.01 0.37 -0.75 4.39 3.92 1pw1A1 THR 338 HB -0.05 -0.06 -0.07 -0.04 4.32 4.09 1pw1A1 THR 338 HG23 -0.05 0.01 -0.03 -0.04 1.22 1.10 1pw1A1 LEU 339 H -0.16 0.47 -0.35 -0.55 8.37 7.78 1pw1A1 LEU 339 HA 0.14 0.06 0.36 -0.75 4.35 4.16 1pw1A1 LEU 339 HB2 -0.16 0.10 0.02 -0.04 1.64 1.56 1pw1A1 LEU 339 HB3 -0.04 -0.02 -0.08 -0.04 1.64 1.46 1pw1A1 LEU 339 HG -0.24 0.08 0.00 -0.04 1.64 1.44 1pw1A1 LEU 339 HD13 -0.53 -0.01 -0.12 -0.04 0.93 0.24 1pw1A1 LEU 339 HD23 0.19 -0.02 -0.20 -0.04 0.89 0.82 1pw1A1 GLU 340 H -0.08 0.23 -0.17 -0.55 8.60 8.03 1pw1A1 GLU 340 HA -0.01 -0.02 0.49 -0.75 4.29 4.00 1pw1A1 GLU 340 HB2 -0.06 0.17 0.17 -0.04 2.09 2.32 1pw1A1 GLU 340 HB3 -0.05 0.04 -0.01 -0.04 1.99 1.93 1pw1A1 GLU 340 HG2 -0.10 0.01 0.03 -0.04 2.34 2.24 1pw1A1 GLU 340 HG3 -0.08 0.05 0.03 -0.04 2.34 2.30 1pw1A1 SER 341 H -0.05 0.53 -0.13 -0.55 8.46 8.26 1pw1A1 SER 341 HA -0.04 0.11 0.30 -0.75 4.49 4.11 1pw1A1 SER 341 HB2 -0.06 0.07 -0.04 -0.04 3.95 3.88 1pw1A1 SER 341 HB3 -0.05 -0.01 -0.02 -0.04 3.93 3.81 1pw1A1 ALA 342 H -0.08 0.54 -0.31 -0.55 8.40 8.01 1pw1A1 ALA 342 HA -0.21 -0.06 0.39 -0.75 4.34 3.70 1pw1A1 ALA 342 HB3 -0.31 -0.01 -0.03 -0.04 1.41 1.01 1pw1A1 PHE 343 H 0.05 0.39 -0.19 -0.55 8.34 8.03 1pw1A1 PHE 343 HA -0.04 0.19 0.69 -0.75 4.62 4.70 1pw1A1 PHE 343 HB2 -0.07 0.10 0.04 -0.04 3.15 3.17 1pw1A1 PHE 343 HB3 -0.05 -0.03 -0.13 -0.04 3.06 2.80 1pw1A1 PHE 343 HD2 -0.04 0.08 -0.05 -0.04 7.28 7.23 1pw1A1 PHE 343 HE2 0.03 -0.04 -0.14 -0.04 7.38 7.18 1pw1A1 PHE 343 HZ 0.07 0.10 -0.26 -0.04 7.32 7.18 1pw1A1 CYS 344 H 0.06 0.40 0.12 -0.55 8.50 8.53 1pw1A1 CYS 344 HA 0.03 0.11 0.59 -0.75 4.58 4.56 1pw1A1 CYS 344 HB2 -0.01 0.13 0.11 -0.04 2.97 3.17 1pw1A1 CYS 344 HB3 -0.01 0.02 0.02 -0.04 2.97 2.96 1pw1A1 GLY 345 H -0.02 0.11 -0.23 -0.55 8.43 7.73 1pw1A1 GLY 345 HA2 -0.04 0.00 0.28 -0.51 4.01 3.75 1pw1A1 GLY 345 HA3 -0.02 0.17 0.29 -0.51 4.01 3.94 1pw1A1 LYS 346 H -0.01 0.14 0.09 -0.55 8.42 8.08 1pw1A1 LYS 346 HA -0.02 -0.01 0.33 -0.75 4.32 3.87 1pw1A1 LYS 346 HB2 -0.01 0.05 0.11 -0.04 1.87 1.99 1pw1A1 LYS 346 HB3 -0.01 -0.02 -0.00 -0.04 1.79 1.71 1pw1A1 LYS 346 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.37 1pw1A1 LYS 346 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.47 1pw1A1 LYS 346 HD2 -0.00 0.07 0.03 -0.04 1.69 1.74 1pw1A1 LYS 346 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1pw1A1 LYS 346 HE2 -0.00 0.05 0.02 -0.04 2.99 3.01 1pw1A1 LYS 346 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 1pw1A1 PRO 347 HA -0.01 0.18 0.34 -0.51 4.44 4.43 1pw1A1 PRO 347 HB2 -0.01 -0.01 0.05 -0.04 2.28 2.26 1pw1A1 PRO 347 HB3 -0.02 0.03 0.05 -0.04 2.02 2.05 1pw1A1 PRO 347 HG2 -0.02 -0.01 0.03 -0.04 2.03 1.99 1pw1A1 PRO 347 HG3 -0.02 0.06 0.02 -0.04 2.03 2.05 1pw1A1 PRO 347 HD2 -0.01 0.02 0.13 -0.04 3.68 3.78 1pw1A1 PRO 347 HD3 -0.02 0.16 0.15 -0.04 3.65 3.90